GENERAL INFO

Title: 000253035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.228446121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5045 -0.1829 1.3233 2.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9024 -123.4717 -123.8513 -4.6784 -2.4050 8.5712

JOB |

Energies

Energy Value Units
SCF Done: -954.228493473 Eh
Zero-point correction 0.298449 Eh
Thermal correction to Energy 0.317255 Eh
Thermal correction to Enthalpy 0.318199 Eh
Thermal correction to Gibbs Free Energy 0.247777 Eh
Sum of electronic and zero-point Energies -953.930045 Eh
Sum of electronic and thermal Energies -953.911239 Eh
Sum of electronic and thermal Enthalpies -953.910295 Eh
Sum of electronic and thermal Free Energies -953.980716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4100 0.7943 1.2725 2.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2084 -116.8925 -131.6255 -5.6716 0.2957 3.2375

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