GENERAL INFO

Title: 000058879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 3
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: -1057.30356768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6172 -0.8333 1.3063 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0357 -140.5356 -143.9190 -7.1192 0.3378 -1.8604

JOB |

Energies

Energy Value Units
SCF Done: -1057.30347033 Eh
Zero-point correction 0.428177 Eh
Thermal correction to Energy 0.451341 Eh
Thermal correction to Enthalpy 0.452285 Eh
Thermal correction to Gibbs Free Energy 0.375211 Eh
Sum of electronic and zero-point Energies -1056.875293 Eh
Sum of electronic and thermal Energies -1056.852129 Eh
Sum of electronic and thermal Enthalpies -1056.851185 Eh
Sum of electronic and thermal Free Energies -1056.928259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7618 0.5020 -1.1696 3.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9370 -137.6965 -144.3408 6.1115 0.5225 -1.5540

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