GENERAL INFO

Title: 000140462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72691
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: -836.350377407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 -1.7242 2.4458 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3790 -121.4819 -116.3605 12.5886 2.0865 -4.9210

JOB |

Energies

Energy Value Units
SCF Done: -836.350346902 Eh
Zero-point correction 0.210573 Eh
Thermal correction to Energy 0.226405 Eh
Thermal correction to Enthalpy 0.227349 Eh
Thermal correction to Gibbs Free Energy 0.164683 Eh
Sum of electronic and zero-point Energies -836.139774 Eh
Sum of electronic and thermal Energies -836.123942 Eh
Sum of electronic and thermal Enthalpies -836.122998 Eh
Sum of electronic and thermal Free Energies -836.185664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 1.3155 -2.6987 3.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3667 -119.9967 -115.3077 -16.6634 -0.0594 -3.8805

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