GENERAL INFO

Title: 000054004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -866.564080935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 1.9887 0.9777 2.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1147 -126.0048 -118.0972 -5.1635 -0.9688 -5.6024

JOB |

Energies

Energy Value Units
SCF Done: -866.564062561 Eh
Zero-point correction 0.370925 Eh
Thermal correction to Energy 0.390745 Eh
Thermal correction to Enthalpy 0.391689 Eh
Thermal correction to Gibbs Free Energy 0.321040 Eh
Sum of electronic and zero-point Energies -866.193138 Eh
Sum of electronic and thermal Energies -866.173318 Eh
Sum of electronic and thermal Enthalpies -866.172374 Eh
Sum of electronic and thermal Free Energies -866.243022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4348 2.0043 -0.9834 2.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5703 -126.1886 -118.1139 4.5604 -0.6391 5.5252

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