GENERAL INFO

Title: 000092956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59633
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: -837.654262454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9334 -0.3232 1.0579 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7190 -114.8426 -109.3599 9.6974 1.4994 0.4598

JOB |

Energies

Energy Value Units
SCF Done: -837.654255563 Eh
Zero-point correction 0.235749 Eh
Thermal correction to Energy 0.251215 Eh
Thermal correction to Enthalpy 0.252159 Eh
Thermal correction to Gibbs Free Energy 0.190644 Eh
Sum of electronic and zero-point Energies -837.418507 Eh
Sum of electronic and thermal Energies -837.403041 Eh
Sum of electronic and thermal Enthalpies -837.402096 Eh
Sum of electronic and thermal Free Energies -837.463612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8944 -0.0881 1.2017 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9329 -114.3110 -109.8788 9.8148 0.0090 1.7884

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