GENERAL INFO

Title: 000099865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1016.87207418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7373 -1.4205 0.4133 6.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6266 -135.9086 -130.7126 -7.5318 0.0057 4.3699

JOB |

Energies

Energy Value Units
SCF Done: -1016.87212606 Eh
Zero-point correction 0.377799 Eh
Thermal correction to Energy 0.400758 Eh
Thermal correction to Enthalpy 0.401702 Eh
Thermal correction to Gibbs Free Energy 0.322486 Eh
Sum of electronic and zero-point Energies -1016.494327 Eh
Sum of electronic and thermal Energies -1016.471368 Eh
Sum of electronic and thermal Enthalpies -1016.470424 Eh
Sum of electronic and thermal Free Energies -1016.549640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4934 -1.9022 1.3418 6.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4183 -133.1112 -135.5315 -5.6830 2.7300 5.6604

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