GENERAL INFO

Title: 000142592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -692.627730580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1394 0.2202 -1.8448 1.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3417 -83.1992 -102.7980 -2.5592 -5.1556 1.7807

JOB |

Energies

Energy Value Units
SCF Done: -692.627700965 Eh
Zero-point correction 0.261154 Eh
Thermal correction to Energy 0.275841 Eh
Thermal correction to Enthalpy 0.276786 Eh
Thermal correction to Gibbs Free Energy 0.219720 Eh
Sum of electronic and zero-point Energies -692.366547 Eh
Sum of electronic and thermal Energies -692.351860 Eh
Sum of electronic and thermal Enthalpies -692.350915 Eh
Sum of electronic and thermal Free Energies -692.407981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1254 -0.1988 1.8484 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1687 -83.3917 -102.8870 2.8719 4.9825 1.2979

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