GENERAL INFO

Title: 000165155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1132.26888705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6313 -1.1861 0.3402 2.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4009 -148.1794 -151.3070 9.7933 -0.4749 3.6512

JOB |

Energies

Energy Value Units
SCF Done: -1132.26894232 Eh
Zero-point correction 0.421180 Eh
Thermal correction to Energy 0.443389 Eh
Thermal correction to Enthalpy 0.444333 Eh
Thermal correction to Gibbs Free Energy 0.368987 Eh
Sum of electronic and zero-point Energies -1131.847762 Eh
Sum of electronic and thermal Energies -1131.825554 Eh
Sum of electronic and thermal Enthalpies -1131.824610 Eh
Sum of electronic and thermal Free Energies -1131.899955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6736 -1.1727 -0.0659 2.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2230 -148.9428 -150.0189 -9.7281 1.4620 -3.6102

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