GENERAL INFO

Title: 000021682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.43975596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9658 1.2488 0.5222 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9006 -154.3454 -144.6464 -6.1263 0.9543 1.7819

JOB |

Energies

Energy Value Units
SCF Done: -1133.43965242 Eh
Zero-point correction 0.440009 Eh
Thermal correction to Energy 0.464975 Eh
Thermal correction to Enthalpy 0.465920 Eh
Thermal correction to Gibbs Free Energy 0.382603 Eh
Sum of electronic and zero-point Energies -1132.999643 Eh
Sum of electronic and thermal Energies -1132.974677 Eh
Sum of electronic and thermal Enthalpies -1132.973733 Eh
Sum of electronic and thermal Free Energies -1133.057049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1455 0.8543 -0.8476 1.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1806 -154.9944 -144.7588 3.9604 -0.3056 2.5517

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