GENERAL INFO

Title: 000186643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2
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: -437.463204464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4799 -3.8401 1.4745 5.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5241 -52.5451 -55.1952 -4.1756 1.9613 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -437.463229921 Eh
Zero-point correction 0.122572 Eh
Thermal correction to Energy 0.130083 Eh
Thermal correction to Enthalpy 0.131027 Eh
Thermal correction to Gibbs Free Energy 0.090584 Eh
Sum of electronic and zero-point Energies -437.340658 Eh
Sum of electronic and thermal Energies -437.333147 Eh
Sum of electronic and thermal Enthalpies -437.332202 Eh
Sum of electronic and thermal Free Energies -437.372646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0367 -3.5680 0.0082 5.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1686 -54.6366 -54.9605 1.8413 0.0062 0.0020

Report data Creative Commons License
This HTML file Creative Commons License