GENERAL INFO

Title: 000176162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.08498751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8042 -0.7132 1.2991 16.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1919 -143.0558 -140.8030 -5.0442 5.9460 -9.9691

JOB |

Energies

Energy Value Units
SCF Done: -1173.08484045 Eh
Zero-point correction 0.482700 Eh
Thermal correction to Energy 0.508843 Eh
Thermal correction to Enthalpy 0.509787 Eh
Thermal correction to Gibbs Free Energy 0.424649 Eh
Sum of electronic and zero-point Energies -1172.602140 Eh
Sum of electronic and thermal Energies -1172.575998 Eh
Sum of electronic and thermal Enthalpies -1172.575054 Eh
Sum of electronic and thermal Free Energies -1172.660191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.8006 -1.2320 0.0468 15.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0903 -132.3918 -151.5333 -6.2805 -3.0909 -2.2764

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