GENERAL INFO

Title: 000007114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -666.939077684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9317 -0.0001 0.0007 5.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8922 -85.2977 -81.4270 -0.0007 0.0026 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -666.939077638 Eh
Zero-point correction 0.179111 Eh
Thermal correction to Energy 0.190181 Eh
Thermal correction to Enthalpy 0.191125 Eh
Thermal correction to Gibbs Free Energy 0.140887 Eh
Sum of electronic and zero-point Energies -666.759967 Eh
Sum of electronic and thermal Energies -666.748897 Eh
Sum of electronic and thermal Enthalpies -666.747953 Eh
Sum of electronic and thermal Free Energies -666.798191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9316 0.0000 -0.0011 5.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9234 -85.2974 -81.4272 0.0001 -0.0057 -0.0365

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