GENERAL INFO

Title: 000290588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O2
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: -951.749341683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8477 -121.9217 -133.8786 9.4111 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -951.749341626 Eh
Zero-point correction 0.252136 Eh
Thermal correction to Energy 0.269245 Eh
Thermal correction to Enthalpy 0.270189 Eh
Thermal correction to Gibbs Free Energy 0.203943 Eh
Sum of electronic and zero-point Energies -951.497206 Eh
Sum of electronic and thermal Energies -951.480097 Eh
Sum of electronic and thermal Enthalpies -951.479152 Eh
Sum of electronic and thermal Free Energies -951.545399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8515 -121.9180 -133.8786 9.4201 0.0002 0.0000

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