GENERAL INFO

Title: 000054790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -535.321424457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2917 -1.4621 1.4529 2.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2219 -69.4086 -73.9616 -4.1662 7.5332 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -535.321423306 Eh
Zero-point correction 0.217898 Eh
Thermal correction to Energy 0.231055 Eh
Thermal correction to Enthalpy 0.232000 Eh
Thermal correction to Gibbs Free Energy 0.176603 Eh
Sum of electronic and zero-point Energies -535.103525 Eh
Sum of electronic and thermal Energies -535.090368 Eh
Sum of electronic and thermal Enthalpies -535.089424 Eh
Sum of electronic and thermal Free Energies -535.144821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 -1.3965 1.4983 2.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3884 -69.4643 -74.5866 -3.6143 6.9988 0.0466

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