GENERAL INFO

Title: 000119358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 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: -897.499696690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8717 5.1362 -0.1398 6.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6085 -123.2282 -132.0119 -13.1838 0.0690 -0.0785

JOB |

Energies

Energy Value Units
SCF Done: -897.499695209 Eh
Zero-point correction 0.246620 Eh
Thermal correction to Energy 0.261734 Eh
Thermal correction to Enthalpy 0.262678 Eh
Thermal correction to Gibbs Free Energy 0.204372 Eh
Sum of electronic and zero-point Energies -897.253075 Eh
Sum of electronic and thermal Energies -897.237961 Eh
Sum of electronic and thermal Enthalpies -897.237017 Eh
Sum of electronic and thermal Free Energies -897.295323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8322 -5.1676 -0.0065 6.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2563 -123.0134 -132.0127 12.7749 0.0151 -0.0461

Report data Creative Commons License
This HTML file Creative Commons License