GENERAL INFO

Title: 000124285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90901
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: -983.160579945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1456 0.3730 -1.3908 2.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1256 -135.9154 -142.7928 -4.5446 2.6677 -2.4032

JOB |

Energies

Energy Value Units
SCF Done: -983.160552744 Eh
Zero-point correction 0.435637 Eh
Thermal correction to Energy 0.457474 Eh
Thermal correction to Enthalpy 0.458418 Eh
Thermal correction to Gibbs Free Energy 0.383268 Eh
Sum of electronic and zero-point Energies -982.724916 Eh
Sum of electronic and thermal Energies -982.703079 Eh
Sum of electronic and thermal Enthalpies -982.702135 Eh
Sum of electronic and thermal Free Energies -982.777284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1651 -0.0846 1.4098 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2047 -137.1757 -142.7432 4.4277 -2.9255 -1.9158

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