GENERAL INFO

Title: 000086124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53800
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: -1016.92613313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 -0.7132 -0.2647 0.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6714 -122.9118 -129.3023 -4.4427 6.9702 3.5745

JOB |

Energies

Energy Value Units
SCF Done: -1016.92615659 Eh
Zero-point correction 0.379146 Eh
Thermal correction to Energy 0.402140 Eh
Thermal correction to Enthalpy 0.403084 Eh
Thermal correction to Gibbs Free Energy 0.323286 Eh
Sum of electronic and zero-point Energies -1016.547010 Eh
Sum of electronic and thermal Energies -1016.524017 Eh
Sum of electronic and thermal Enthalpies -1016.523073 Eh
Sum of electronic and thermal Free Energies -1016.602870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1538 -0.7371 0.2261 0.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9290 -123.0849 -129.8086 5.0175 7.0303 -3.7553

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