GENERAL INFO

Title: 000130670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75567
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: -879.139627204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8601 4.7315 0.1074 5.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8243 -108.4473 -128.6789 26.4699 0.0560 0.4022

JOB |

Energies

Energy Value Units
SCF Done: -879.139624543 Eh
Zero-point correction 0.294325 Eh
Thermal correction to Energy 0.312466 Eh
Thermal correction to Enthalpy 0.313410 Eh
Thermal correction to Gibbs Free Energy 0.248490 Eh
Sum of electronic and zero-point Energies -878.845300 Eh
Sum of electronic and thermal Energies -878.827159 Eh
Sum of electronic and thermal Enthalpies -878.826215 Eh
Sum of electronic and thermal Free Energies -878.891135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7988 -4.7554 0.0960 5.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8400 -109.3163 -128.6805 26.1957 -0.0104 -0.3718

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