GENERAL INFO

Title: 000176088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -884.223416613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6198 0.0437 0.0003 5.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1284 -114.2132 -124.4034 0.0463 -0.0029 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -884.223415282 Eh
Zero-point correction 0.326344 Eh
Thermal correction to Energy 0.343086 Eh
Thermal correction to Enthalpy 0.344030 Eh
Thermal correction to Gibbs Free Energy 0.283810 Eh
Sum of electronic and zero-point Energies -883.897071 Eh
Sum of electronic and thermal Energies -883.880329 Eh
Sum of electronic and thermal Enthalpies -883.879385 Eh
Sum of electronic and thermal Free Energies -883.939605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6199 -0.0298 -0.0003 5.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1116 -114.2134 -124.4034 0.0192 0.0035 0.0009

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