GENERAL INFO

Title: 000027308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -944.283844175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8276 -1.9131 -1.5608 18.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9620 -117.2157 -127.0388 -17.4408 3.8318 -0.3621

JOB |

Energies

Energy Value Units
SCF Done: -944.283910802 Eh
Zero-point correction 0.421546 Eh
Thermal correction to Energy 0.441623 Eh
Thermal correction to Enthalpy 0.442567 Eh
Thermal correction to Gibbs Free Energy 0.373720 Eh
Sum of electronic and zero-point Energies -943.862365 Eh
Sum of electronic and thermal Energies -943.842288 Eh
Sum of electronic and thermal Enthalpies -943.841343 Eh
Sum of electronic and thermal Free Energies -943.910191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7809 -0.4088 1.5157 17.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2250 -119.4866 -127.2359 7.8228 4.3539 0.4136

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