GENERAL INFO

Title: /129 129_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476812
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H34BN2O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1561.17873260 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2919 7.4587 2.5784 9.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9866 -238.6209 -207.5009 -22.9296 -10.6720 -11.5989

JOB |

Energies

Energy Value Units
SCF Done: -1561.17873260 Eh
Zero-point correction 0.603085 Eh
Thermal correction to Energy 0.636677 Eh
Thermal correction to Enthalpy 0.637621 Eh
Thermal correction to Gibbs Free Energy 0.531020 Eh
Sum of electronic and zero-point Energies -1560.575648 Eh
Sum of electronic and thermal Energies -1560.542056 Eh
Sum of electronic and thermal Enthalpies -1560.541111 Eh
Sum of electronic and thermal Free Energies -1560.647713 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2919 7.4587 2.5784 9.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9866 -238.6209 -207.5009 -22.9296 -10.6720 -11.5989

JOB |

Energies

Energy Value Units
SCF Done: -1562.83847330 Eh

Energy Value Units
HF -1562.8384733 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5904 7.4811 2.6616 9.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7232 -239.6881 -208.2620 -24.1854 -11.4712 -11.9085

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