GENERAL INFO

Title: 000047917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -648.494304867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1485 0.0002 0.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8452 -81.4571 -81.7454 0.0036 -0.3948 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -648.494264270 Eh
Zero-point correction 0.231317 Eh
Thermal correction to Energy 0.243008 Eh
Thermal correction to Enthalpy 0.243952 Eh
Thermal correction to Gibbs Free Energy 0.194142 Eh
Sum of electronic and zero-point Energies -648.262947 Eh
Sum of electronic and thermal Energies -648.251256 Eh
Sum of electronic and thermal Enthalpies -648.250312 Eh
Sum of electronic and thermal Free Energies -648.300122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1485 -0.0005 0.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8406 -81.4488 -81.7506 -0.0027 0.3702 0.0003

Report data Creative Commons License
This HTML file Creative Commons License