GENERAL INFO

Title: 000020395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14946
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: -1172.70708231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1329 2.9499 0.3125 3.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1306 -145.9396 -159.9058 -4.4629 -2.7597 -3.2554

JOB |

Energies

Energy Value Units
SCF Done: -1172.70695549 Eh
Zero-point correction 0.470716 Eh
Thermal correction to Energy 0.496790 Eh
Thermal correction to Enthalpy 0.497734 Eh
Thermal correction to Gibbs Free Energy 0.411190 Eh
Sum of electronic and zero-point Energies -1172.236239 Eh
Sum of electronic and thermal Energies -1172.210166 Eh
Sum of electronic and thermal Enthalpies -1172.209221 Eh
Sum of electronic and thermal Free Energies -1172.295765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1879 -2.8767 -0.6258 3.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8211 -145.4808 -160.7012 3.5189 2.9693 -2.1891

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