GENERAL INFO

Title: 000152064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -649.818124105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0601 1.3414 -1.6023 3.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7405 -97.7534 -84.0159 5.4950 -8.1744 -1.4459

JOB |

Energies

Energy Value Units
SCF Done: -649.818121509 Eh
Zero-point correction 0.251694 Eh
Thermal correction to Energy 0.266521 Eh
Thermal correction to Enthalpy 0.267465 Eh
Thermal correction to Gibbs Free Energy 0.206827 Eh
Sum of electronic and zero-point Energies -649.566427 Eh
Sum of electronic and thermal Energies -649.551601 Eh
Sum of electronic and thermal Enthalpies -649.550656 Eh
Sum of electronic and thermal Free Energies -649.611294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0584 -1.2845 -1.6515 3.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5968 -97.9011 -83.8615 5.2904 8.7580 1.0767

Report data Creative Commons License
This HTML file Creative Commons License