GENERAL INFO

Title: 000265803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166349
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: -1013.49565933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0152 -0.7284 -0.5804 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3037 -128.9659 -128.0628 -5.7832 -4.7095 -1.3078

JOB |

Energies

Energy Value Units
SCF Done: -1013.49569967 Eh
Zero-point correction 0.331795 Eh
Thermal correction to Energy 0.349946 Eh
Thermal correction to Enthalpy 0.350890 Eh
Thermal correction to Gibbs Free Energy 0.283730 Eh
Sum of electronic and zero-point Energies -1013.163905 Eh
Sum of electronic and thermal Energies -1013.145754 Eh
Sum of electronic and thermal Enthalpies -1013.144810 Eh
Sum of electronic and thermal Free Energies -1013.211970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0098 -0.9684 -0.0067 6.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3247 -129.7164 -127.1989 -7.2667 0.8716 0.4695

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