GENERAL INFO

Title: 000011382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -951.697213562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0016 0.0002 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1952 -134.3769 -134.1652 21.1448 28.5421 -0.4550

JOB |

Energies

Energy Value Units
SCF Done: -951.697225552 Eh
Zero-point correction 0.247786 Eh
Thermal correction to Energy 0.267305 Eh
Thermal correction to Enthalpy 0.268249 Eh
Thermal correction to Gibbs Free Energy 0.197985 Eh
Sum of electronic and zero-point Energies -951.449439 Eh
Sum of electronic and thermal Energies -951.429920 Eh
Sum of electronic and thermal Enthalpies -951.428976 Eh
Sum of electronic and thermal Free Energies -951.499240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0011 -0.0011 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8557 -136.0188 -133.8652 34.4508 -0.1129 -0.1854

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