GENERAL INFO

Title: 000158097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 5
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: -1167.09520271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2113 0.0467 0.0892 2.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7256 -132.8952 -139.4171 3.7801 -3.0655 -5.6785

JOB |

Energies

Energy Value Units
SCF Done: -1167.09518886 Eh
Zero-point correction 0.390025 Eh
Thermal correction to Energy 0.412236 Eh
Thermal correction to Enthalpy 0.413180 Eh
Thermal correction to Gibbs Free Energy 0.340000 Eh
Sum of electronic and zero-point Energies -1166.705163 Eh
Sum of electronic and thermal Energies -1166.682953 Eh
Sum of electronic and thermal Enthalpies -1166.682009 Eh
Sum of electronic and thermal Free Energies -1166.755189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2082 -0.0596 0.1375 2.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5362 -132.7710 -139.4602 3.8662 2.7745 5.6377

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