GENERAL INFO

Title: 000078597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -629.205078291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8004 0.0197 -0.9018 2.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3020 -89.3743 -76.0114 -0.0836 3.2701 -0.3267

JOB |

Energies

Energy Value Units
SCF Done: -629.205075947 Eh
Zero-point correction 0.189079 Eh
Thermal correction to Energy 0.200497 Eh
Thermal correction to Enthalpy 0.201441 Eh
Thermal correction to Gibbs Free Energy 0.151538 Eh
Sum of electronic and zero-point Energies -629.015996 Eh
Sum of electronic and thermal Energies -629.004579 Eh
Sum of electronic and thermal Enthalpies -629.003634 Eh
Sum of electronic and thermal Free Energies -629.053538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7948 0.0193 -0.9128 2.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1819 -89.3738 -76.0782 -0.1138 3.1489 -0.3364

Report data Creative Commons License
This HTML file Creative Commons License