GENERAL INFO

Title: 000165124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.13697077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2741 1.3811 0.3795 3.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2138 -139.1344 -139.0249 -0.7277 -2.3276 -5.7641

JOB |

Energies

Energy Value Units
SCF Done: -1056.13688761 Eh
Zero-point correction 0.404261 Eh
Thermal correction to Energy 0.427833 Eh
Thermal correction to Enthalpy 0.428777 Eh
Thermal correction to Gibbs Free Energy 0.349641 Eh
Sum of electronic and zero-point Energies -1055.732626 Eh
Sum of electronic and thermal Energies -1055.709055 Eh
Sum of electronic and thermal Enthalpies -1055.708111 Eh
Sum of electronic and thermal Free Energies -1055.787247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0763 1.6191 0.8277 3.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8461 -136.2808 -141.9077 -0.6754 -3.3007 -4.6057

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