GENERAL INFO

Title: 000177148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 4
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: -882.112577155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 2.1132 0.8241 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1127 -98.7342 -111.5580 -2.5434 2.5457 -0.4286

JOB |

Energies

Energy Value Units
SCF Done: -882.112619204 Eh
Zero-point correction 0.294739 Eh
Thermal correction to Energy 0.315016 Eh
Thermal correction to Enthalpy 0.315960 Eh
Thermal correction to Gibbs Free Energy 0.245720 Eh
Sum of electronic and zero-point Energies -881.817880 Eh
Sum of electronic and thermal Energies -881.797604 Eh
Sum of electronic and thermal Enthalpies -881.796659 Eh
Sum of electronic and thermal Free Energies -881.866899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1915 -2.0416 -0.5273 4.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8130 -98.5677 -111.0133 2.9008 -1.8481 0.2426

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