GENERAL INFO

Title: 000195134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118727
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: -837.687766244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1097 1.9033 1.3857 3.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6242 -114.8193 -114.7415 7.0837 4.9825 -12.9860

JOB |

Energies

Energy Value Units
SCF Done: -837.687784074 Eh
Zero-point correction 0.234451 Eh
Thermal correction to Energy 0.250532 Eh
Thermal correction to Enthalpy 0.251477 Eh
Thermal correction to Gibbs Free Energy 0.190618 Eh
Sum of electronic and zero-point Energies -837.453333 Eh
Sum of electronic and thermal Energies -837.437252 Eh
Sum of electronic and thermal Enthalpies -837.436308 Eh
Sum of electronic and thermal Free Energies -837.497166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1183 1.7950 1.5116 3.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3704 -113.2129 -116.4254 6.6278 5.4964 -12.9019

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