GENERAL INFO

Title: 000025262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.483192026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4648 -2.1953 3.9515 5.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4814 -112.2944 -129.0707 8.5091 -3.6004 -1.9554

JOB |

Energies

Energy Value Units
SCF Done: -902.483161202 Eh
Zero-point correction 0.346060 Eh
Thermal correction to Energy 0.366701 Eh
Thermal correction to Enthalpy 0.367645 Eh
Thermal correction to Gibbs Free Energy 0.292908 Eh
Sum of electronic and zero-point Energies -902.137101 Eh
Sum of electronic and thermal Energies -902.116460 Eh
Sum of electronic and thermal Enthalpies -902.115516 Eh
Sum of electronic and thermal Free Energies -902.190253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9412 -1.9242 3.6332 5.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1415 -109.2014 -129.5322 6.8888 -3.4346 -1.0914

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