GENERAL INFO

Title: 000199030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119060
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: -807.036513054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7637 -1.1736 1.3821 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7985 -91.1662 -118.3738 -0.7108 0.1045 -5.3223

JOB |

Energies

Energy Value Units
SCF Done: -807.036473474 Eh
Zero-point correction 0.295913 Eh
Thermal correction to Energy 0.312154 Eh
Thermal correction to Enthalpy 0.313098 Eh
Thermal correction to Gibbs Free Energy 0.250576 Eh
Sum of electronic and zero-point Energies -806.740560 Eh
Sum of electronic and thermal Energies -806.724320 Eh
Sum of electronic and thermal Enthalpies -806.723376 Eh
Sum of electronic and thermal Free Energies -806.785897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8927 -0.8789 -1.4295 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0966 -91.2030 -118.6126 -2.2049 -1.3855 4.4637

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