GENERAL INFO

Title: 000158928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96757
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: -836.486694432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7849 -4.1772 -0.0003 5.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9522 -108.9763 -112.6557 12.3000 -0.0001 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -836.486665802 Eh
Zero-point correction 0.215072 Eh
Thermal correction to Energy 0.229053 Eh
Thermal correction to Enthalpy 0.229997 Eh
Thermal correction to Gibbs Free Energy 0.174530 Eh
Sum of electronic and zero-point Energies -836.271593 Eh
Sum of electronic and thermal Energies -836.257613 Eh
Sum of electronic and thermal Enthalpies -836.256669 Eh
Sum of electronic and thermal Free Energies -836.312136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9511 4.0615 -0.0003 5.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5305 -110.0366 -112.6552 11.4057 0.0001 0.0023

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