GENERAL INFO

Title: 000089449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58053
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: -827.308040851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4418 1.1634 0.1154 1.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7466 -120.0144 -111.1772 -1.8281 -2.8860 1.6969

JOB |

Energies

Energy Value Units
SCF Done: -827.308019993 Eh
Zero-point correction 0.340304 Eh
Thermal correction to Energy 0.360287 Eh
Thermal correction to Enthalpy 0.361231 Eh
Thermal correction to Gibbs Free Energy 0.290327 Eh
Sum of electronic and zero-point Energies -826.967716 Eh
Sum of electronic and thermal Energies -826.947733 Eh
Sum of electronic and thermal Enthalpies -826.946789 Eh
Sum of electronic and thermal Free Energies -827.017693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6974 -1.0235 0.1685 1.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1257 -118.4621 -111.5745 -5.0086 2.1816 -1.9056

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