GENERAL INFO

Title: 000004832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1133.84734049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7983 -3.4367 2.0952 14.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1954 -117.6650 -143.3592 -21.7130 2.1373 -3.7111

JOB |

Energies

Energy Value Units
SCF Done: -1133.84715446 Eh
Zero-point correction 0.455753 Eh
Thermal correction to Energy 0.479964 Eh
Thermal correction to Enthalpy 0.480908 Eh
Thermal correction to Gibbs Free Energy 0.401606 Eh
Sum of electronic and zero-point Energies -1133.391401 Eh
Sum of electronic and thermal Energies -1133.367191 Eh
Sum of electronic and thermal Enthalpies -1133.366246 Eh
Sum of electronic and thermal Free Energies -1133.445548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3090 -0.8603 -1.7132 13.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6167 -124.2686 -143.7092 -4.9504 0.7895 1.7158

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