GENERAL INFO

Title: 000209261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -842.456569856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 2.4639 0.5911 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9200 -105.7096 -114.3811 -11.1892 0.5122 -3.8695

JOB |

Energies

Energy Value Units
SCF Done: -842.456558112 Eh
Zero-point correction 0.323783 Eh
Thermal correction to Energy 0.342761 Eh
Thermal correction to Enthalpy 0.343706 Eh
Thermal correction to Gibbs Free Energy 0.274534 Eh
Sum of electronic and zero-point Energies -842.132776 Eh
Sum of electronic and thermal Energies -842.113797 Eh
Sum of electronic and thermal Enthalpies -842.112852 Eh
Sum of electronic and thermal Free Energies -842.182024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7227 -2.3136 0.9460 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5887 -105.1871 -115.3086 -10.8594 0.9197 2.3891

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