GENERAL INFO

Title: 000062450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44308
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: -836.473181010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0029 -0.4728 0.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8170 -117.1283 -106.0616 18.5490 0.1769 0.0808

JOB |

Energies

Energy Value Units
SCF Done: -836.473208308 Eh
Zero-point correction 0.211644 Eh
Thermal correction to Energy 0.227938 Eh
Thermal correction to Enthalpy 0.228883 Eh
Thermal correction to Gibbs Free Energy 0.164962 Eh
Sum of electronic and zero-point Energies -836.261564 Eh
Sum of electronic and thermal Energies -836.245270 Eh
Sum of electronic and thermal Enthalpies -836.244326 Eh
Sum of electronic and thermal Free Energies -836.308246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0028 0.4726 0.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9896 -108.9512 -105.8194 -19.0146 -0.0031 -0.0076

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