GENERAL INFO

Title: 000042360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1208.80338209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 1.8872 -1.8884 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3910 -156.7557 -152.6426 7.1544 -12.8304 4.5673

JOB |

Energies

Energy Value Units
SCF Done: -1208.80316549 Eh
Zero-point correction 0.460025 Eh
Thermal correction to Energy 0.486198 Eh
Thermal correction to Enthalpy 0.487143 Eh
Thermal correction to Gibbs Free Energy 0.403479 Eh
Sum of electronic and zero-point Energies -1208.343140 Eh
Sum of electronic and thermal Energies -1208.316967 Eh
Sum of electronic and thermal Enthalpies -1208.316023 Eh
Sum of electronic and thermal Free Energies -1208.399687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 2.1187 1.5984 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7690 -158.3116 -152.1368 -8.3641 -11.3165 -4.4206

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