GENERAL INFO

Title: 000022885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.706924692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7134 -0.9800 -0.9949 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5741 -114.0730 -134.7192 2.9654 -1.0902 -1.7577

JOB |

Energies

Energy Value Units
SCF Done: -903.706936300 Eh
Zero-point correction 0.369217 Eh
Thermal correction to Energy 0.390121 Eh
Thermal correction to Enthalpy 0.391065 Eh
Thermal correction to Gibbs Free Energy 0.319609 Eh
Sum of electronic and zero-point Energies -903.337720 Eh
Sum of electronic and thermal Energies -903.316815 Eh
Sum of electronic and thermal Enthalpies -903.315871 Eh
Sum of electronic and thermal Free Energies -903.387327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7069 -0.8564 1.1070 1.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9280 -113.9905 -134.8893 -2.8835 -0.9848 -0.7201

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