GENERAL INFO

Title: prod2-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H10N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -289.031612155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 -0.3101 1.2776 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7866 -36.4787 -13.0023 0.4691 0.6089 2.0615

JOB |

Energies

Energy Value Units
SCF Done: -289.031612155 Eh
Zero-point correction 0.149290 Eh
Thermal correction to Energy 0.157935 Eh
Thermal correction to Enthalpy 0.158879 Eh
Thermal correction to Gibbs Free Energy 0.114772 Eh
Sum of electronic and zero-point Energies -288.882322 Eh
Sum of electronic and thermal Energies -288.873677 Eh
Sum of electronic and thermal Enthalpies -288.872733 Eh
Sum of electronic and thermal Free Energies -288.916840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 -0.3101 1.2776 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7866 -36.4787 -13.0023 0.4691 0.6089 2.0615

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