GENERAL INFO

Title: 000072512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 1
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: -879.099294956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6736 4.5685 0.0369 6.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1150 -109.1458 -128.7173 10.0315 -0.0223 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -879.099275928 Eh
Zero-point correction 0.294255 Eh
Thermal correction to Energy 0.312052 Eh
Thermal correction to Enthalpy 0.312996 Eh
Thermal correction to Gibbs Free Energy 0.249320 Eh
Sum of electronic and zero-point Energies -878.805021 Eh
Sum of electronic and thermal Energies -878.787224 Eh
Sum of electronic and thermal Enthalpies -878.786280 Eh
Sum of electronic and thermal Free Energies -878.849956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5300 4.7110 0.0065 6.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3164 -109.7836 -128.7169 10.6312 -0.0274 0.0223

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