GENERAL INFO

Title: 000038578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 5
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: -1322.91227067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 -1.8729 -0.8730 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9136 -149.3234 -163.0275 11.7221 -4.6105 -3.2763

JOB |

Energies

Energy Value Units
SCF Done: -1322.91211105 Eh
Zero-point correction 0.473607 Eh
Thermal correction to Energy 0.503514 Eh
Thermal correction to Enthalpy 0.504458 Eh
Thermal correction to Gibbs Free Energy 0.408667 Eh
Sum of electronic and zero-point Energies -1322.438504 Eh
Sum of electronic and thermal Energies -1322.408597 Eh
Sum of electronic and thermal Enthalpies -1322.407653 Eh
Sum of electronic and thermal Free Energies -1322.503445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1130 -1.8307 0.9891 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4261 -151.5434 -163.5572 -14.0299 -4.2802 1.9806

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