GENERAL INFO

Title: 000170551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102347
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: -807.026682507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7640 -6.0669 -1.8924 6.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4481 -107.5295 -109.5827 1.8382 -3.1846 -4.1923

JOB |

Energies

Energy Value Units
SCF Done: -807.026713402 Eh
Zero-point correction 0.292694 Eh
Thermal correction to Energy 0.310907 Eh
Thermal correction to Enthalpy 0.311852 Eh
Thermal correction to Gibbs Free Energy 0.248183 Eh
Sum of electronic and zero-point Energies -806.734019 Eh
Sum of electronic and thermal Energies -806.715806 Eh
Sum of electronic and thermal Enthalpies -806.714862 Eh
Sum of electronic and thermal Free Energies -806.778530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 6.1381 1.9108 6.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3650 -107.5546 -109.7085 -2.0682 2.8980 -4.2885

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