GENERAL INFO

Title: 000058394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 6
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: -1281.46603252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5032 -1.4893 -0.0358 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8456 -147.8303 -156.1935 2.9961 -5.7963 -2.9985

JOB |

Energies

Energy Value Units
SCF Done: -1281.46597320 Eh
Zero-point correction 0.412887 Eh
Thermal correction to Energy 0.441987 Eh
Thermal correction to Enthalpy 0.442931 Eh
Thermal correction to Gibbs Free Energy 0.351385 Eh
Sum of electronic and zero-point Energies -1281.053086 Eh
Sum of electronic and thermal Energies -1281.023986 Eh
Sum of electronic and thermal Enthalpies -1281.023042 Eh
Sum of electronic and thermal Free Energies -1281.114588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5005 1.0073 1.1001 2.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7704 -155.6675 -148.5245 -2.1165 5.8913 3.7593

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