GENERAL INFO

Title: 000051007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -610.449163010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1433 -1.3780 1.4315 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8349 -76.0320 -79.3554 -4.0876 7.8114 -0.8737

JOB |

Energies

Energy Value Units
SCF Done: -610.449169502 Eh
Zero-point correction 0.222469 Eh
Thermal correction to Energy 0.236370 Eh
Thermal correction to Enthalpy 0.237314 Eh
Thermal correction to Gibbs Free Energy 0.180928 Eh
Sum of electronic and zero-point Energies -610.226700 Eh
Sum of electronic and thermal Energies -610.212799 Eh
Sum of electronic and thermal Enthalpies -610.211855 Eh
Sum of electronic and thermal Free Energies -610.268242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1157 -1.3394 1.4702 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5481 -76.2395 -79.9211 -3.6563 7.3248 -0.6299

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