GENERAL INFO

Title: 000058873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1132.26530061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3105 1.4211 -2.7840 3.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2448 -155.6986 -150.0852 -3.3784 6.4828 -2.5113

JOB |

Energies

Energy Value Units
SCF Done: -1132.26533845 Eh
Zero-point correction 0.422333 Eh
Thermal correction to Energy 0.444365 Eh
Thermal correction to Enthalpy 0.445309 Eh
Thermal correction to Gibbs Free Energy 0.368497 Eh
Sum of electronic and zero-point Energies -1131.843005 Eh
Sum of electronic and thermal Energies -1131.820973 Eh
Sum of electronic and thermal Enthalpies -1131.820029 Eh
Sum of electronic and thermal Free Energies -1131.896841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4205 1.6667 -2.5424 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3466 -155.0331 -150.9348 -3.6554 5.6514 -3.0510

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