GENERAL INFO

Title: 000058097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35554
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: -692.555173981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4778 -1.7054 0.6829 1.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9495 -91.4934 -91.7809 -1.9848 -2.2142 1.1301

JOB |

Energies

Energy Value Units
SCF Done: -692.555146987 Eh
Zero-point correction 0.258979 Eh
Thermal correction to Energy 0.275698 Eh
Thermal correction to Enthalpy 0.276643 Eh
Thermal correction to Gibbs Free Energy 0.212529 Eh
Sum of electronic and zero-point Energies -692.296168 Eh
Sum of electronic and thermal Energies -692.279449 Eh
Sum of electronic and thermal Enthalpies -692.278504 Eh
Sum of electronic and thermal Free Energies -692.342618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3086 1.3290 1.3198 1.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7234 -91.0261 -92.5810 -2.4545 1.2681 -0.6237

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