GENERAL INFO

Title: 000081606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52895
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: -693.686752999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4255 -0.2919 -0.1943 0.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2511 -88.6823 -99.9120 -5.0726 11.9163 4.5339

JOB |

Energies

Energy Value Units
SCF Done: -693.686768480 Eh
Zero-point correction 0.283240 Eh
Thermal correction to Energy 0.300316 Eh
Thermal correction to Enthalpy 0.301261 Eh
Thermal correction to Gibbs Free Energy 0.235171 Eh
Sum of electronic and zero-point Energies -693.403529 Eh
Sum of electronic and thermal Energies -693.386452 Eh
Sum of electronic and thermal Enthalpies -693.385508 Eh
Sum of electronic and thermal Free Energies -693.451597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4219 -0.1863 0.3031 0.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0517 -93.9641 -94.7672 9.4828 8.6774 -7.3520

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