GENERAL INFO

Title: 000295536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186975
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: -954.167101313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4070 1.3337 0.0349 1.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5964 -111.6923 -131.1843 -7.6811 -4.0128 0.5711

JOB |

Energies

Energy Value Units
SCF Done: -954.167106020 Eh
Zero-point correction 0.295061 Eh
Thermal correction to Energy 0.314577 Eh
Thermal correction to Enthalpy 0.315521 Eh
Thermal correction to Gibbs Free Energy 0.245612 Eh
Sum of electronic and zero-point Energies -953.872045 Eh
Sum of electronic and thermal Energies -953.852529 Eh
Sum of electronic and thermal Enthalpies -953.851585 Eh
Sum of electronic and thermal Free Energies -953.921494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4116 -1.3292 0.0226 1.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2334 -111.7719 -131.1581 -8.0228 4.0429 -0.5140

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