GENERAL INFO

Title: 000120997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -726.839182085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0545 -5.1614 -0.9682 5.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3777 -102.1610 -100.3432 -1.6331 -0.0547 -0.9943

JOB |

Energies

Energy Value Units
SCF Done: -726.839190219 Eh
Zero-point correction 0.272044 Eh
Thermal correction to Energy 0.286728 Eh
Thermal correction to Enthalpy 0.287673 Eh
Thermal correction to Gibbs Free Energy 0.230545 Eh
Sum of electronic and zero-point Energies -726.567146 Eh
Sum of electronic and thermal Energies -726.552462 Eh
Sum of electronic and thermal Enthalpies -726.551518 Eh
Sum of electronic and thermal Free Energies -726.608645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0851 -5.1641 0.8845 5.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7994 -102.5383 -100.3267 0.8988 -0.0227 1.0402

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