GENERAL INFO

Title: 000059654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.167398447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 -0.6708 0.8877 1.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4349 -137.6323 -140.3878 2.0678 1.0034 -2.4822

JOB |

Energies

Energy Value Units
SCF Done: -983.167371193 Eh
Zero-point correction 0.437128 Eh
Thermal correction to Energy 0.458483 Eh
Thermal correction to Enthalpy 0.459427 Eh
Thermal correction to Gibbs Free Energy 0.384753 Eh
Sum of electronic and zero-point Energies -982.730243 Eh
Sum of electronic and thermal Energies -982.708888 Eh
Sum of electronic and thermal Enthalpies -982.707944 Eh
Sum of electronic and thermal Free Energies -982.782619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 0.7344 -0.8356 1.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3700 -137.4405 -140.7499 -2.0667 -1.0747 -2.2003

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