GENERAL INFO

Title: 000122645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -728.034281942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 1.1441 0.7540 1.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4785 -95.1262 -101.4062 -3.8063 -0.3057 -1.2873

JOB |

Energies

Energy Value Units
SCF Done: -728.034343908 Eh
Zero-point correction 0.295917 Eh
Thermal correction to Energy 0.310981 Eh
Thermal correction to Enthalpy 0.311925 Eh
Thermal correction to Gibbs Free Energy 0.252535 Eh
Sum of electronic and zero-point Energies -727.738427 Eh
Sum of electronic and thermal Energies -727.723363 Eh
Sum of electronic and thermal Enthalpies -727.722419 Eh
Sum of electronic and thermal Free Energies -727.781809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0932 -1.1630 -0.7198 1.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0854 -95.7551 -101.3350 3.6155 0.3000 -1.4999

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