GENERAL INFO

Title: 000064373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 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: -676.329337620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9201 0.0062 0.2059 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4488 -92.7357 -98.5143 0.0077 -1.4301 -0.0767

JOB |

Energies

Energy Value Units
SCF Done: -676.329348130 Eh
Zero-point correction 0.350554 Eh
Thermal correction to Energy 0.363619 Eh
Thermal correction to Enthalpy 0.364564 Eh
Thermal correction to Gibbs Free Energy 0.310480 Eh
Sum of electronic and zero-point Energies -675.978794 Eh
Sum of electronic and thermal Energies -675.965729 Eh
Sum of electronic and thermal Enthalpies -675.964785 Eh
Sum of electronic and thermal Free Energies -676.018868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9208 0.0018 -0.1994 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2874 -92.7346 -98.5237 -0.0117 -1.4889 -0.0011

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