GENERAL INFO

Title: 000068483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.260591705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8416 1.2795 -0.7769 2.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9712 -92.2425 -80.1073 -6.0700 1.6984 7.3399

JOB |

Energies

Energy Value Units
SCF Done: -667.260599681 Eh
Zero-point correction 0.193633 Eh
Thermal correction to Energy 0.206761 Eh
Thermal correction to Enthalpy 0.207705 Eh
Thermal correction to Gibbs Free Energy 0.152177 Eh
Sum of electronic and zero-point Energies -667.066966 Eh
Sum of electronic and thermal Energies -667.053839 Eh
Sum of electronic and thermal Enthalpies -667.052895 Eh
Sum of electronic and thermal Free Energies -667.108423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7461 -1.3563 -0.8624 2.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6101 -92.4760 -80.5108 -4.6598 -1.1039 -7.8310

Report data Creative Commons License
This HTML file Creative Commons License