GENERAL INFO

Title: 000177018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -768.987656940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2442 4.2702 -0.1127 5.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7678 -107.3594 -102.4361 -12.8023 0.3038 0.1524

JOB |

Energies

Energy Value Units
SCF Done: -768.987651641 Eh
Zero-point correction 0.287429 Eh
Thermal correction to Energy 0.304730 Eh
Thermal correction to Enthalpy 0.305674 Eh
Thermal correction to Gibbs Free Energy 0.239550 Eh
Sum of electronic and zero-point Energies -768.700223 Eh
Sum of electronic and thermal Energies -768.682921 Eh
Sum of electronic and thermal Enthalpies -768.681977 Eh
Sum of electronic and thermal Free Energies -768.748101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2715 -4.2508 -0.0031 5.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6160 -107.7081 -102.4310 -12.9137 0.0821 -0.0551

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