GENERAL INFO

Title: 000023023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 2
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: -1098.77162466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 -1.0464 0.1661 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9297 -154.3394 -151.2354 4.8798 -5.2110 3.7853

JOB |

Energies

Energy Value Units
SCF Done: -1098.77154812 Eh
Zero-point correction 0.489264 Eh
Thermal correction to Energy 0.513609 Eh
Thermal correction to Enthalpy 0.514553 Eh
Thermal correction to Gibbs Free Energy 0.436405 Eh
Sum of electronic and zero-point Energies -1098.282285 Eh
Sum of electronic and thermal Energies -1098.257939 Eh
Sum of electronic and thermal Enthalpies -1098.256995 Eh
Sum of electronic and thermal Free Energies -1098.335143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1288 1.0280 0.2228 1.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1252 -154.6141 -151.5415 4.0960 5.0319 -4.4400

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