GENERAL INFO

Title: 000165832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -837.742059962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7408 0.0809 -0.0026 0.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9057 -110.9214 -115.2396 5.6439 -0.0005 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -837.742044859 Eh
Zero-point correction 0.238074 Eh
Thermal correction to Energy 0.253093 Eh
Thermal correction to Enthalpy 0.254037 Eh
Thermal correction to Gibbs Free Energy 0.197009 Eh
Sum of electronic and zero-point Energies -837.503971 Eh
Sum of electronic and thermal Energies -837.488952 Eh
Sum of electronic and thermal Enthalpies -837.488008 Eh
Sum of electronic and thermal Free Energies -837.545036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 0.0493 -0.0026 0.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5752 -111.3235 -115.2391 3.7930 -0.0008 -0.0060

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