GENERAL INFO

Title: 000240080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.777701395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 3.7548 -0.7098 3.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8768 -56.7141 -55.8768 -0.0128 -0.0083 -0.1214

JOB |

Energies

Energy Value Units
SCF Done: -476.777705180 Eh
Zero-point correction 0.154189 Eh
Thermal correction to Energy 0.162187 Eh
Thermal correction to Enthalpy 0.163131 Eh
Thermal correction to Gibbs Free Energy 0.121245 Eh
Sum of electronic and zero-point Energies -476.623516 Eh
Sum of electronic and thermal Energies -476.615518 Eh
Sum of electronic and thermal Enthalpies -476.614574 Eh
Sum of electronic and thermal Free Energies -476.656461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7593 0.6857 3.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8769 -56.8944 -55.8635 0.0005 0.0005 0.1512

Report data Creative Commons License
This HTML file Creative Commons License