GENERAL INFO

Title: 000065856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39827
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: -1016.86236708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8087 0.5579 -0.3956 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8553 -137.1059 -120.9936 3.2952 8.0860 1.1217

JOB |

Energies

Energy Value Units
SCF Done: -1016.86232565 Eh
Zero-point correction 0.380834 Eh
Thermal correction to Energy 0.402361 Eh
Thermal correction to Enthalpy 0.403305 Eh
Thermal correction to Gibbs Free Energy 0.328295 Eh
Sum of electronic and zero-point Energies -1016.481492 Eh
Sum of electronic and thermal Energies -1016.459965 Eh
Sum of electronic and thermal Enthalpies -1016.459021 Eh
Sum of electronic and thermal Free Energies -1016.534031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 0.4806 -0.7600 1.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1965 -131.5856 -130.2194 -0.8374 8.3520 4.8229

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