GENERAL INFO

Title: /67 67_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475423
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H52BN2O2
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: -1648.21706150 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7375 -1.7361 8.4377 9.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3512 -236.2604 -266.0690 -3.2608 -12.8971 3.6425

JOB |

Energies

Energy Value Units
SCF Done: -1648.21706150 Eh
Zero-point correction 0.811569 Eh
Thermal correction to Energy 0.854457 Eh
Thermal correction to Enthalpy 0.855401 Eh
Thermal correction to Gibbs Free Energy 0.735966 Eh
Sum of electronic and zero-point Energies -1647.405493 Eh
Sum of electronic and thermal Energies -1647.362604 Eh
Sum of electronic and thermal Enthalpies -1647.361660 Eh
Sum of electronic and thermal Free Energies -1647.481096 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7375 -1.7361 8.4377 9.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3512 -236.2604 -266.0690 -3.2608 -12.8971 3.6425

JOB |

Energies

Energy Value Units
SCF Done: -1649.97625057 Eh

Energy Value Units
HF -1649.9762506 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8714 -1.8021 8.4934 9.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8148 -237.9418 -268.8156 -3.2785 -13.9750 3.7094

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