GENERAL INFO

Title: 000051005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32569
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: -610.446492512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9365 0.0541 1.5215 1.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2599 -75.7975 -79.4770 -11.8018 8.2254 -0.0908

JOB |

Energies

Energy Value Units
SCF Done: -610.446499335 Eh
Zero-point correction 0.222305 Eh
Thermal correction to Energy 0.236254 Eh
Thermal correction to Enthalpy 0.237198 Eh
Thermal correction to Gibbs Free Energy 0.180555 Eh
Sum of electronic and zero-point Energies -610.224194 Eh
Sum of electronic and thermal Energies -610.210245 Eh
Sum of electronic and thermal Enthalpies -610.209301 Eh
Sum of electronic and thermal Free Energies -610.265945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 0.0802 1.5029 1.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0485 -75.9308 -79.8868 -11.5569 7.6453 0.1209

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