GENERAL INFO

Title: 000147498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 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: -975.031175553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0825 0.8165 -0.0743 8.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9880 -114.7536 -136.0904 -8.6627 0.3286 -0.2073

JOB |

Energies

Energy Value Units
SCF Done: -975.031176502 Eh
Zero-point correction 0.296897 Eh
Thermal correction to Energy 0.312842 Eh
Thermal correction to Enthalpy 0.313786 Eh
Thermal correction to Gibbs Free Energy 0.254180 Eh
Sum of electronic and zero-point Energies -974.734279 Eh
Sum of electronic and thermal Energies -974.718335 Eh
Sum of electronic and thermal Enthalpies -974.717391 Eh
Sum of electronic and thermal Free Energies -974.776996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0804 0.8389 -0.0588 8.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2670 -114.6801 -136.0900 -8.2019 0.2659 -0.1772

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