GENERAL INFO

Title: 000082312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -836.450379656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1404 4.2912 0.0000 4.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4816 -115.3624 -108.3831 0.2562 10.7008 0.2050

JOB |

Energies

Energy Value Units
SCF Done: -836.450391512 Eh
Zero-point correction 0.210797 Eh
Thermal correction to Energy 0.227092 Eh
Thermal correction to Enthalpy 0.228036 Eh
Thermal correction to Gibbs Free Energy 0.163955 Eh
Sum of electronic and zero-point Energies -836.239595 Eh
Sum of electronic and thermal Energies -836.223300 Eh
Sum of electronic and thermal Enthalpies -836.222356 Eh
Sum of electronic and thermal Free Energies -836.286436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 -4.2935 -0.0311 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1427 -115.3557 -108.7204 0.1923 -10.5715 -0.1445

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