GENERAL INFO

Title: 000200250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 3
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: -1135.88803648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4380 1.3475 1.9314 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6974 -147.2592 -164.6195 4.9765 30.7051 -16.3354

JOB |

Energies

Energy Value Units
SCF Done: -1135.88795141 Eh
Zero-point correction 0.489102 Eh
Thermal correction to Energy 0.513444 Eh
Thermal correction to Enthalpy 0.514388 Eh
Thermal correction to Gibbs Free Energy 0.436660 Eh
Sum of electronic and zero-point Energies -1135.398849 Eh
Sum of electronic and thermal Energies -1135.374507 Eh
Sum of electronic and thermal Enthalpies -1135.373563 Eh
Sum of electronic and thermal Free Energies -1135.451291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4507 -1.1504 2.0274 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5359 -146.6545 -166.1599 3.0142 -31.9211 15.0388

Report data Creative Commons License
This HTML file Creative Commons License