GENERAL INFO

Title: 000076571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -691.449233883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0702 1.7240 -0.4702 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2425 -90.1575 -97.5474 6.1265 -1.7108 -1.9634

JOB |

Energies

Energy Value Units
SCF Done: -691.449224643 Eh
Zero-point correction 0.241047 Eh
Thermal correction to Energy 0.255648 Eh
Thermal correction to Enthalpy 0.256592 Eh
Thermal correction to Gibbs Free Energy 0.197248 Eh
Sum of electronic and zero-point Energies -691.208178 Eh
Sum of electronic and thermal Energies -691.193577 Eh
Sum of electronic and thermal Enthalpies -691.192633 Eh
Sum of electronic and thermal Free Energies -691.251977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 -1.7796 0.0348 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9395 -88.8262 -98.0323 -6.5229 0.1679 -0.0584

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