GENERAL INFO

Title: 000073735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43356
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: -878.134553726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0007 0.1520 0.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0942 -118.1777 -123.3455 -10.4737 -0.0317 -0.0774

JOB |

Energies

Energy Value Units
SCF Done: -878.134532248 Eh
Zero-point correction 0.284192 Eh
Thermal correction to Energy 0.301610 Eh
Thermal correction to Enthalpy 0.302554 Eh
Thermal correction to Gibbs Free Energy 0.235557 Eh
Sum of electronic and zero-point Energies -877.850340 Eh
Sum of electronic and thermal Energies -877.832922 Eh
Sum of electronic and thermal Enthalpies -877.831978 Eh
Sum of electronic and thermal Free Energies -877.898976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0005 0.1520 0.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7678 -118.5057 -123.3299 -9.6701 0.0455 0.0718

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