GENERAL INFO

Title: 000131429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -879.246810806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1601 -2.9079 -0.3555 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2073 -107.7195 -122.8250 19.0707 3.9049 -1.9582

JOB |

Energies

Energy Value Units
SCF Done: -879.246801949 Eh
Zero-point correction 0.303413 Eh
Thermal correction to Energy 0.323872 Eh
Thermal correction to Enthalpy 0.324817 Eh
Thermal correction to Gibbs Free Energy 0.252558 Eh
Sum of electronic and zero-point Energies -878.943389 Eh
Sum of electronic and thermal Energies -878.922929 Eh
Sum of electronic and thermal Enthalpies -878.921985 Eh
Sum of electronic and thermal Free Energies -878.994244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2030 2.8927 0.3365 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9996 -108.5745 -122.7861 -18.6982 -3.6997 -2.1158

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