GENERAL INFO

Title: 000006347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 N 1 O 1
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: -168.472180313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2716 1.5984 -0.8079 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8731 -15.4133 -16.3739 2.3000 -1.1625 -0.6522

JOB |

Energies

Energy Value Units
SCF Done: -168.472177481 Eh
Zero-point correction 0.020182 Eh
Thermal correction to Energy 0.023633 Eh
Thermal correction to Enthalpy 0.024577 Eh
Thermal correction to Gibbs Free Energy -0.002630 Eh
Sum of electronic and zero-point Energies -168.451995 Eh
Sum of electronic and thermal Energies -168.448544 Eh
Sum of electronic and thermal Enthalpies -168.447600 Eh
Sum of electronic and thermal Free Energies -168.474808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5641 1.3392 0.0000 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.6059 -16.2556 -16.7036 2.6309 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License