GENERAL INFO

Title: 000128618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -878.141590707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4009 -2.3717 0.0108 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7428 -108.5711 -120.6688 7.8615 0.0193 0.1103

JOB |

Energies

Energy Value Units
SCF Done: -878.141590998 Eh
Zero-point correction 0.286558 Eh
Thermal correction to Energy 0.303479 Eh
Thermal correction to Enthalpy 0.304424 Eh
Thermal correction to Gibbs Free Energy 0.240751 Eh
Sum of electronic and zero-point Energies -877.855033 Eh
Sum of electronic and thermal Energies -877.838112 Eh
Sum of electronic and thermal Enthalpies -877.837167 Eh
Sum of electronic and thermal Free Energies -877.900840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4001 2.3729 0.0182 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9167 -108.7209 -120.6692 8.3964 0.0219 -0.0767

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