GENERAL INFO

Title: 000090757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1018.06862275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3385 0.0124 -1.0324 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4547 -129.1591 -136.3761 0.6119 0.1065 -2.6749

JOB |

Energies

Energy Value Units
SCF Done: -1018.06877412 Eh
Zero-point correction 0.402795 Eh
Thermal correction to Energy 0.425139 Eh
Thermal correction to Enthalpy 0.426083 Eh
Thermal correction to Gibbs Free Energy 0.348412 Eh
Sum of electronic and zero-point Energies -1017.665980 Eh
Sum of electronic and thermal Energies -1017.643635 Eh
Sum of electronic and thermal Enthalpies -1017.642691 Eh
Sum of electronic and thermal Free Energies -1017.720362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3237 -0.7734 0.7098 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6784 -129.7433 -136.0484 -0.4455 0.0039 3.1180

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