GENERAL INFO

Title: 000059601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1094.21485318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6201 -1.1513 -0.0146 1.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5499 -138.5464 -146.2120 -4.8350 1.2779 3.4748

JOB |

Energies

Energy Value Units
SCF Done: -1094.21481863 Eh
Zero-point correction 0.414955 Eh
Thermal correction to Energy 0.438067 Eh
Thermal correction to Enthalpy 0.439011 Eh
Thermal correction to Gibbs Free Energy 0.360023 Eh
Sum of electronic and zero-point Energies -1093.799863 Eh
Sum of electronic and thermal Energies -1093.776751 Eh
Sum of electronic and thermal Enthalpies -1093.775807 Eh
Sum of electronic and thermal Free Energies -1093.854796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1505 -1.1057 0.6814 1.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9555 -140.6077 -147.4634 -1.9484 3.8618 -0.5090

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