GENERAL INFO

Title: 000019875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.413164669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1138 -3.7325 -2.3801 4.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0314 -76.0336 -78.3133 10.8916 5.3875 0.6234

JOB |

Energies

Energy Value Units
SCF Done: -573.413149248 Eh
Zero-point correction 0.223428 Eh
Thermal correction to Energy 0.236858 Eh
Thermal correction to Enthalpy 0.237802 Eh
Thermal correction to Gibbs Free Energy 0.181945 Eh
Sum of electronic and zero-point Energies -573.189721 Eh
Sum of electronic and thermal Energies -573.176291 Eh
Sum of electronic and thermal Enthalpies -573.175347 Eh
Sum of electronic and thermal Free Energies -573.231205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0607 -3.9731 -1.9548 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7165 -76.7086 -78.4073 10.7428 3.8559 0.1932

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