GENERAL INFO

Title: 000014650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9161
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: -837.726718872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1035 -0.4111 -0.0880 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7324 -102.9717 -115.1480 -4.8535 -0.7962 -0.1380

JOB |

Energies

Energy Value Units
SCF Done: -837.726758679 Eh
Zero-point correction 0.237649 Eh
Thermal correction to Energy 0.252628 Eh
Thermal correction to Enthalpy 0.253573 Eh
Thermal correction to Gibbs Free Energy 0.196395 Eh
Sum of electronic and zero-point Energies -837.489110 Eh
Sum of electronic and thermal Energies -837.474130 Eh
Sum of electronic and thermal Enthalpies -837.473186 Eh
Sum of electronic and thermal Free Energies -837.530364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0671 0.6875 -0.0132 4.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1402 -102.1907 -115.1720 -6.4128 0.0061 0.0191

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