GENERAL INFO

Title: 000043835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -883.147958872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3658 -0.6077 0.0655 0.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0436 -106.9822 -117.1300 3.0632 0.4894 4.5344

JOB |

Energies

Energy Value Units
SCF Done: -883.147951801 Eh
Zero-point correction 0.306783 Eh
Thermal correction to Energy 0.325967 Eh
Thermal correction to Enthalpy 0.326911 Eh
Thermal correction to Gibbs Free Energy 0.256107 Eh
Sum of electronic and zero-point Energies -882.841169 Eh
Sum of electronic and thermal Energies -882.821985 Eh
Sum of electronic and thermal Enthalpies -882.821041 Eh
Sum of electronic and thermal Free Energies -882.891845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 0.6132 0.1118 0.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0145 -106.6333 -117.6720 3.1933 -0.5552 -3.7921

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