GENERAL INFO

Title: /133 133_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476890
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H32BN2O2
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: -1483.85302907 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9690 -7.1448 -4.1710 8.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4399 -226.6044 -204.3581 10.9798 6.3616 -17.0629

JOB |

Energies

Energy Value Units
SCF Done: -1483.85302907 Eh
Zero-point correction 0.568243 Eh
Thermal correction to Energy 0.599692 Eh
Thermal correction to Enthalpy 0.600636 Eh
Thermal correction to Gibbs Free Energy 0.502677 Eh
Sum of electronic and zero-point Energies -1483.284786 Eh
Sum of electronic and thermal Energies -1483.253338 Eh
Sum of electronic and thermal Enthalpies -1483.252393 Eh
Sum of electronic and thermal Free Energies -1483.350352 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9690 -7.1448 -4.1710 8.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4398 -226.6043 -204.3581 10.9798 6.3615 -17.0629

JOB |

Energies

Energy Value Units
SCF Done: -1485.43128115 Eh

Energy Value Units
HF -1485.4312811 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1503 -7.2792 -4.1048 8.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3724 -229.0237 -205.0549 12.2679 6.6432 -17.2890

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