GENERAL INFO

Title: 000111549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -985.563837250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 2.1923 -0.3724 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1916 -153.0983 -147.8624 15.6390 -1.9100 -2.7428

JOB |

Energies

Energy Value Units
SCF Done: -985.563818232 Eh
Zero-point correction 0.476530 Eh
Thermal correction to Energy 0.501040 Eh
Thermal correction to Enthalpy 0.501984 Eh
Thermal correction to Gibbs Free Energy 0.422344 Eh
Sum of electronic and zero-point Energies -985.087288 Eh
Sum of electronic and thermal Energies -985.062778 Eh
Sum of electronic and thermal Enthalpies -985.061834 Eh
Sum of electronic and thermal Free Energies -985.141475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1357 -2.2263 -0.2506 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0813 -152.0655 -148.1950 15.4171 1.0660 2.6897

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