GENERAL INFO

Title: 000180449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -806.990738709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3241 -5.9061 0.5438 6.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0191 -127.2536 -101.6384 -4.2362 -3.7980 1.9724

JOB |

Energies

Energy Value Units
SCF Done: -806.990697638 Eh
Zero-point correction 0.296840 Eh
Thermal correction to Energy 0.313084 Eh
Thermal correction to Enthalpy 0.314028 Eh
Thermal correction to Gibbs Free Energy 0.253624 Eh
Sum of electronic and zero-point Energies -806.693858 Eh
Sum of electronic and thermal Energies -806.677614 Eh
Sum of electronic and thermal Enthalpies -806.676670 Eh
Sum of electronic and thermal Free Energies -806.737073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4474 -5.8396 0.6982 6.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1836 -127.9242 -101.8102 -3.2020 -3.8464 2.6527

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