GENERAL INFO

Title: 000042438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -514.524285702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2801 -0.3017 0.9926 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1423 -62.7649 -71.9058 5.1206 2.0075 1.0927

JOB |

Energies

Energy Value Units
SCF Done: -514.524274211 Eh
Zero-point correction 0.141222 Eh
Thermal correction to Energy 0.150551 Eh
Thermal correction to Enthalpy 0.151495 Eh
Thermal correction to Gibbs Free Energy 0.106312 Eh
Sum of electronic and zero-point Energies -514.383052 Eh
Sum of electronic and thermal Energies -514.373723 Eh
Sum of electronic and thermal Enthalpies -514.372779 Eh
Sum of electronic and thermal Free Energies -514.417962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3025 -0.1761 0.9240 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0517 -63.1101 -71.7849 5.8474 1.8650 1.1561

Report data Creative Commons License
This HTML file Creative Commons License