GENERAL INFO

Title: 000249397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.431650417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5193 -0.4581 -0.0008 3.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7708 -93.6890 -107.7721 9.7605 -0.0017 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -782.431678835 Eh
Zero-point correction 0.220296 Eh
Thermal correction to Energy 0.233925 Eh
Thermal correction to Enthalpy 0.234870 Eh
Thermal correction to Gibbs Free Energy 0.179685 Eh
Sum of electronic and zero-point Energies -782.211383 Eh
Sum of electronic and thermal Energies -782.197753 Eh
Sum of electronic and thermal Enthalpies -782.196809 Eh
Sum of electronic and thermal Free Energies -782.251994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5310 0.3565 0.0001 3.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2554 -94.2315 -107.7727 10.0539 -0.0008 0.0000

Report data Creative Commons License
This HTML file Creative Commons License