GENERAL INFO

Title: 000206859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123805
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: -1058.95038321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2307 -7.1963 3.5105 16.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3305 -116.9484 -127.7518 -19.1314 -19.8309 4.8767

JOB |

Energies

Energy Value Units
SCF Done: -1058.95052787 Eh
Zero-point correction 0.469538 Eh
Thermal correction to Energy 0.493160 Eh
Thermal correction to Enthalpy 0.494104 Eh
Thermal correction to Gibbs Free Energy 0.415333 Eh
Sum of electronic and zero-point Energies -1058.480990 Eh
Sum of electronic and thermal Energies -1058.457368 Eh
Sum of electronic and thermal Enthalpies -1058.456424 Eh
Sum of electronic and thermal Free Energies -1058.535195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3995 -4.9670 -5.0096 16.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1582 -119.8003 -131.0497 14.3854 -13.2229 -1.7213

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