GENERAL INFO

Title: 000018246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.43608272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 1.1221 0.6971 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2135 -153.9834 -145.1246 -6.6227 1.0131 -1.4133

JOB |

Energies

Energy Value Units
SCF Done: -1133.43603221 Eh
Zero-point correction 0.440273 Eh
Thermal correction to Energy 0.465071 Eh
Thermal correction to Enthalpy 0.466015 Eh
Thermal correction to Gibbs Free Energy 0.383452 Eh
Sum of electronic and zero-point Energies -1132.995759 Eh
Sum of electronic and thermal Energies -1132.970962 Eh
Sum of electronic and thermal Enthalpies -1132.970017 Eh
Sum of electronic and thermal Free Energies -1133.052580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 0.7731 -0.9814 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9490 -152.6577 -146.8736 5.5416 -0.5050 4.0715

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