GENERAL INFO

Title: 000124514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90778
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: -878.148943934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2247 -2.0587 0.0047 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0833 -108.3156 -120.8293 6.9788 -0.0092 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -878.148948388 Eh
Zero-point correction 0.285280 Eh
Thermal correction to Energy 0.303060 Eh
Thermal correction to Enthalpy 0.304004 Eh
Thermal correction to Gibbs Free Energy 0.239073 Eh
Sum of electronic and zero-point Energies -877.863668 Eh
Sum of electronic and thermal Energies -877.845888 Eh
Sum of electronic and thermal Enthalpies -877.844944 Eh
Sum of electronic and thermal Free Energies -877.909875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2527 2.0141 -0.0009 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4718 -108.4562 -120.8294 -7.1895 -0.0001 0.0008

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