GENERAL INFO

Title: 000210070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 1
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: -804.169377855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6612 2.4459 1.2553 3.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1045 -105.0146 -116.8640 -6.8846 0.4115 -3.6996

JOB |

Energies

Energy Value Units
SCF Done: -804.169362566 Eh
Zero-point correction 0.304980 Eh
Thermal correction to Energy 0.321879 Eh
Thermal correction to Enthalpy 0.322824 Eh
Thermal correction to Gibbs Free Energy 0.259891 Eh
Sum of electronic and zero-point Energies -803.864382 Eh
Sum of electronic and thermal Energies -803.847483 Eh
Sum of electronic and thermal Enthalpies -803.846539 Eh
Sum of electronic and thermal Free Energies -803.909472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5744 2.4616 -1.3333 3.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0886 -105.1902 -117.0694 6.1019 0.9452 3.6308

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