GENERAL INFO

Title: 000005980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.358941354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4788 -2.8268 -0.9503 4.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9114 -124.5161 -122.2283 -16.6905 -2.0965 5.4891

JOB |

Energies

Energy Value Units
SCF Done: -938.358901488 Eh
Zero-point correction 0.326307 Eh
Thermal correction to Energy 0.343496 Eh
Thermal correction to Enthalpy 0.344440 Eh
Thermal correction to Gibbs Free Energy 0.283084 Eh
Sum of electronic and zero-point Energies -938.032595 Eh
Sum of electronic and thermal Energies -938.015405 Eh
Sum of electronic and thermal Enthalpies -938.014461 Eh
Sum of electronic and thermal Free Energies -938.075818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8091 2.3403 1.0034 4.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3862 -120.5642 -121.6924 16.9688 2.4346 6.0221

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