GENERAL INFO

Title: 000018250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1172.68623949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6542 -0.3482 0.1469 0.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9189 -156.6665 -154.2640 -5.0728 -4.1386 0.5559

JOB |

Energies

Energy Value Units
SCF Done: -1172.68621137 Eh
Zero-point correction 0.468633 Eh
Thermal correction to Energy 0.495540 Eh
Thermal correction to Enthalpy 0.496484 Eh
Thermal correction to Gibbs Free Energy 0.406679 Eh
Sum of electronic and zero-point Energies -1172.217579 Eh
Sum of electronic and thermal Energies -1172.190671 Eh
Sum of electronic and thermal Enthalpies -1172.189727 Eh
Sum of electronic and thermal Free Energies -1172.279532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6313 0.3796 -0.1672 0.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0503 -155.7376 -154.2528 5.7515 3.6649 1.0680

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