GENERAL INFO

Title: 000066248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39784
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: -1133.84015026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4578 0.9210 0.2860 17.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4455 -132.6667 -137.4473 5.6601 -6.3918 -12.3693

JOB |

Energies

Energy Value Units
SCF Done: -1133.84007802 Eh
Zero-point correction 0.455115 Eh
Thermal correction to Energy 0.480456 Eh
Thermal correction to Enthalpy 0.481401 Eh
Thermal correction to Gibbs Free Energy 0.397678 Eh
Sum of electronic and zero-point Energies -1133.384963 Eh
Sum of electronic and thermal Energies -1133.359622 Eh
Sum of electronic and thermal Enthalpies -1133.358677 Eh
Sum of electronic and thermal Free Energies -1133.442400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0542 -1.1159 -0.6118 16.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5751 -121.8839 -147.7661 -10.0448 2.0512 -1.5864

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