GENERAL INFO

Title: 000042923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29593
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: -878.095455213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2539 -0.5621 -3.6761 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9691 -103.6265 -124.0311 5.1061 9.7183 -4.0883

JOB |

Energies

Energy Value Units
SCF Done: -878.095476819 Eh
Zero-point correction 0.285301 Eh
Thermal correction to Energy 0.302859 Eh
Thermal correction to Enthalpy 0.303803 Eh
Thermal correction to Gibbs Free Energy 0.237499 Eh
Sum of electronic and zero-point Energies -877.810176 Eh
Sum of electronic and thermal Energies -877.792618 Eh
Sum of electronic and thermal Enthalpies -877.791674 Eh
Sum of electronic and thermal Free Energies -877.857978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2546 1.4229 3.4355 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0745 -105.1899 -122.7932 0.3952 10.3868 -6.5333

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