GENERAL INFO

Title: 000080734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50440
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: -804.207261441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0147 -2.7733 -1.0009 4.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4608 -105.0086 -118.6678 6.5998 -2.9314 -2.9023

JOB |

Energies

Energy Value Units
SCF Done: -804.207263708 Eh
Zero-point correction 0.302576 Eh
Thermal correction to Energy 0.321489 Eh
Thermal correction to Enthalpy 0.322433 Eh
Thermal correction to Gibbs Free Energy 0.252513 Eh
Sum of electronic and zero-point Energies -803.904687 Eh
Sum of electronic and thermal Energies -803.885775 Eh
Sum of electronic and thermal Enthalpies -803.884831 Eh
Sum of electronic and thermal Free Energies -803.954750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0362 2.7359 1.0385 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6570 -104.8962 -118.8573 -6.9476 2.4835 -2.7300

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