GENERAL INFO

Title: 000024103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17864
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: -836.491191566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7320 -0.9892 -0.1075 1.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9731 -93.9069 -113.1801 -2.4688 -0.3131 1.8347

JOB |

Energies

Energy Value Units
SCF Done: -836.491194618 Eh
Zero-point correction 0.213946 Eh
Thermal correction to Energy 0.228447 Eh
Thermal correction to Enthalpy 0.229391 Eh
Thermal correction to Gibbs Free Energy 0.171146 Eh
Sum of electronic and zero-point Energies -836.277248 Eh
Sum of electronic and thermal Energies -836.262748 Eh
Sum of electronic and thermal Enthalpies -836.261804 Eh
Sum of electronic and thermal Free Energies -836.320049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7251 -1.0073 -0.0079 1.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7370 -93.6528 -113.3524 -2.3032 -0.0720 -0.0159

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