GENERAL INFO

Title: 000220657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO
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: -477.726589364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2381 4.3959 0.0005 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9434 -63.5709 -66.7335 9.3257 0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -477.726590474 Eh
Zero-point correction 0.159090 Eh
Thermal correction to Energy 0.168185 Eh
Thermal correction to Enthalpy 0.169129 Eh
Thermal correction to Gibbs Free Energy 0.125008 Eh
Sum of electronic and zero-point Energies -477.567500 Eh
Sum of electronic and thermal Energies -477.558406 Eh
Sum of electronic and thermal Enthalpies -477.557461 Eh
Sum of electronic and thermal Free Energies -477.601582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 -4.4151 0.0005 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3941 -64.1528 -66.7334 8.7563 0.0000 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License