GENERAL INFO

Title: 000010735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -573.431493307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1558 3.5937 0.9588 4.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4643 -78.3616 -77.1161 5.1902 1.5947 -5.7241

JOB |

Energies

Energy Value Units
SCF Done: -573.431501457 Eh
Zero-point correction 0.224143 Eh
Thermal correction to Energy 0.237290 Eh
Thermal correction to Enthalpy 0.238234 Eh
Thermal correction to Gibbs Free Energy 0.183891 Eh
Sum of electronic and zero-point Energies -573.207359 Eh
Sum of electronic and thermal Energies -573.194212 Eh
Sum of electronic and thermal Enthalpies -573.193267 Eh
Sum of electronic and thermal Free Energies -573.247610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4455 3.0583 1.6018 4.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4655 -77.1377 -79.4340 5.0728 1.4418 -5.9951

Report data Creative Commons License
This HTML file Creative Commons License