GENERAL INFO

Title: 000034208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -827.343266180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2551 2.6771 -0.3774 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0822 -126.4385 -121.4739 3.3499 -4.9925 -1.0761

JOB |

Energies

Energy Value Units
SCF Done: -827.343251706 Eh
Zero-point correction 0.346308 Eh
Thermal correction to Energy 0.363903 Eh
Thermal correction to Enthalpy 0.364847 Eh
Thermal correction to Gibbs Free Energy 0.300915 Eh
Sum of electronic and zero-point Energies -826.996944 Eh
Sum of electronic and thermal Energies -826.979349 Eh
Sum of electronic and thermal Enthalpies -826.978405 Eh
Sum of electronic and thermal Free Energies -827.042337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -2.6901 0.3727 2.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8867 -125.0457 -121.6343 -4.9331 4.6329 -1.5826

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