GENERAL INFO

Title: 000179093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 2
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: -693.780127810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4843 -0.2634 -1.3253 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8745 -101.6045 -88.4512 -0.3523 3.8658 0.3209

JOB |

Energies

Energy Value Units
SCF Done: -693.780153247 Eh
Zero-point correction 0.284174 Eh
Thermal correction to Energy 0.299948 Eh
Thermal correction to Enthalpy 0.300892 Eh
Thermal correction to Gibbs Free Energy 0.240810 Eh
Sum of electronic and zero-point Energies -693.495979 Eh
Sum of electronic and thermal Energies -693.480205 Eh
Sum of electronic and thermal Enthalpies -693.479261 Eh
Sum of electronic and thermal Free Energies -693.539343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4791 -0.2071 1.3408 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3259 -100.6903 -89.5337 1.1487 -3.5405 -3.3734

Report data Creative Commons License
This HTML file Creative Commons License