GENERAL INFO

Title: 000005021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 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: -901.319791463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6500 -2.2271 0.7189 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1902 -116.3372 -128.5781 -3.1075 -3.0095 -1.1261

JOB |

Energies

Energy Value Units
SCF Done: -901.319759608 Eh
Zero-point correction 0.327800 Eh
Thermal correction to Energy 0.345667 Eh
Thermal correction to Enthalpy 0.346611 Eh
Thermal correction to Gibbs Free Energy 0.283008 Eh
Sum of electronic and zero-point Energies -900.991959 Eh
Sum of electronic and thermal Energies -900.974092 Eh
Sum of electronic and thermal Enthalpies -900.973148 Eh
Sum of electronic and thermal Free Energies -901.036751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5520 -2.3250 0.7637 3.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1438 -115.8794 -128.6906 -3.9836 -1.3837 -1.0894

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