GENERAL INFO

Title: 000142492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76344
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: -437.426506391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4214 3.6705 -1.2631 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6023 -53.8630 -54.4291 -3.7884 3.2628 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -437.426495160 Eh
Zero-point correction 0.121417 Eh
Thermal correction to Energy 0.129517 Eh
Thermal correction to Enthalpy 0.130461 Eh
Thermal correction to Gibbs Free Energy 0.088732 Eh
Sum of electronic and zero-point Energies -437.305078 Eh
Sum of electronic and thermal Energies -437.296979 Eh
Sum of electronic and thermal Enthalpies -437.296034 Eh
Sum of electronic and thermal Free Energies -437.337763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4660 -3.3969 1.8440 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2591 -54.1144 -55.1984 3.5997 -3.0559 0.5079

Report data Creative Commons License
This HTML file Creative Commons License