GENERAL INFO

Title: 000206855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.94902160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0427 -8.5292 4.0028 13.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3952 -113.3928 -130.7223 4.8856 9.8316 1.5522

JOB |

Energies

Energy Value Units
SCF Done: -1058.94890469 Eh
Zero-point correction 0.469553 Eh
Thermal correction to Energy 0.493166 Eh
Thermal correction to Enthalpy 0.494110 Eh
Thermal correction to Gibbs Free Energy 0.415400 Eh
Sum of electronic and zero-point Energies -1058.479351 Eh
Sum of electronic and thermal Energies -1058.455739 Eh
Sum of electronic and thermal Enthalpies -1058.454794 Eh
Sum of electronic and thermal Free Energies -1058.533505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5263 9.0394 2.5502 12.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9948 -114.8973 -129.6278 2.9184 -10.9664 -4.4886

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