GENERAL INFO

Title: 000202512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 2 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: -951.896921928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7436 0.2244 -0.0561 7.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8420 -127.1443 -126.9758 -2.7511 0.3410 4.4097

JOB |

Energies

Energy Value Units
SCF Done: -951.896939033 Eh
Zero-point correction 0.255258 Eh
Thermal correction to Energy 0.272068 Eh
Thermal correction to Enthalpy 0.273012 Eh
Thermal correction to Gibbs Free Energy 0.210405 Eh
Sum of electronic and zero-point Energies -951.641681 Eh
Sum of electronic and thermal Energies -951.624871 Eh
Sum of electronic and thermal Enthalpies -951.623927 Eh
Sum of electronic and thermal Free Energies -951.686534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7449 -0.1768 0.0299 7.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0134 -127.8534 -126.3038 2.3566 -0.0604 4.3490

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