GENERAL INFO

Title: 000277044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4
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: -1013.51179964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6682 3.7032 -0.7130 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3810 -122.9217 -132.5829 19.3611 -4.7074 3.1113

JOB |

Energies

Energy Value Units
SCF Done: -1013.51179054 Eh
Zero-point correction 0.323996 Eh
Thermal correction to Energy 0.346130 Eh
Thermal correction to Enthalpy 0.347075 Eh
Thermal correction to Gibbs Free Energy 0.270565 Eh
Sum of electronic and zero-point Energies -1013.187795 Eh
Sum of electronic and thermal Energies -1013.165660 Eh
Sum of electronic and thermal Enthalpies -1013.164716 Eh
Sum of electronic and thermal Free Energies -1013.241226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 -3.7474 -0.5121 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7281 -124.4787 -132.1061 19.0916 3.8043 -3.3151

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