GENERAL INFO

Title: 000019420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15596
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: -836.358312303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0028 -2.7313 -1.0410 7.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6135 -111.1580 -113.0900 10.9938 4.4934 0.2306

JOB |

Energies

Energy Value Units
SCF Done: -836.358311552 Eh
Zero-point correction 0.211149 Eh
Thermal correction to Energy 0.226903 Eh
Thermal correction to Enthalpy 0.227847 Eh
Thermal correction to Gibbs Free Energy 0.165479 Eh
Sum of electronic and zero-point Energies -836.147163 Eh
Sum of electronic and thermal Energies -836.131408 Eh
Sum of electronic and thermal Enthalpies -836.130464 Eh
Sum of electronic and thermal Free Energies -836.192832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9804 -2.9704 -0.1698 7.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4146 -110.6725 -113.1366 12.3203 0.7171 -0.7620

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