GENERAL INFO

Title: 000084349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -440.825703721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9123 -0.0041 -0.0251 0.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4363 -55.6819 -64.9816 -5.6508 0.3971 0.1779

JOB |

Energies

Energy Value Units
SCF Done: -440.825702952 Eh
Zero-point correction 0.173995 Eh
Thermal correction to Energy 0.184186 Eh
Thermal correction to Enthalpy 0.185130 Eh
Thermal correction to Gibbs Free Energy 0.138773 Eh
Sum of electronic and zero-point Energies -440.651708 Eh
Sum of electronic and thermal Energies -440.641517 Eh
Sum of electronic and thermal Enthalpies -440.640573 Eh
Sum of electronic and thermal Free Energies -440.686930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9126 0.0061 0.0051 0.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4059 -55.6945 -64.9981 5.6035 -0.0133 -0.0066

Report data Creative Commons License
This HTML file Creative Commons License