GENERAL INFO

Title: 000178229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -898.876950079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 -4.3468 0.8867 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8435 -120.6113 -129.8418 1.4434 0.8352 1.4768

JOB |

Energies

Energy Value Units
SCF Done: -898.876930034 Eh
Zero-point correction 0.283666 Eh
Thermal correction to Energy 0.299781 Eh
Thermal correction to Enthalpy 0.300725 Eh
Thermal correction to Gibbs Free Energy 0.240348 Eh
Sum of electronic and zero-point Energies -898.593264 Eh
Sum of electronic and thermal Energies -898.577150 Eh
Sum of electronic and thermal Enthalpies -898.576205 Eh
Sum of electronic and thermal Free Energies -898.636582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4658 4.3799 -0.7400 4.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9268 -120.0011 -129.6287 -1.5045 -1.2521 1.5181

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