GENERAL INFO

Title: 000035422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -745.730601930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6729 -0.8731 -1.2008 4.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9629 -95.7388 -96.0811 7.9851 16.0042 5.8012

JOB |

Energies

Energy Value Units
SCF Done: -745.730612855 Eh
Zero-point correction 0.249254 Eh
Thermal correction to Energy 0.265776 Eh
Thermal correction to Enthalpy 0.266721 Eh
Thermal correction to Gibbs Free Energy 0.203100 Eh
Sum of electronic and zero-point Energies -745.481359 Eh
Sum of electronic and thermal Energies -745.464836 Eh
Sum of electronic and thermal Enthalpies -745.463892 Eh
Sum of electronic and thermal Free Energies -745.527513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6610 -1.1644 -0.9796 4.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7158 -93.7181 -98.2486 11.1074 13.5997 5.1206

Report data Creative Commons License
This HTML file Creative Commons License