GENERAL INFO

Title: 000075913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47709
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: -691.432700683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5764 -1.1681 -0.0018 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0902 -90.3283 -97.7533 -19.9758 0.0159 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -691.432703423 Eh
Zero-point correction 0.240682 Eh
Thermal correction to Energy 0.255385 Eh
Thermal correction to Enthalpy 0.256329 Eh
Thermal correction to Gibbs Free Energy 0.198506 Eh
Sum of electronic and zero-point Energies -691.192022 Eh
Sum of electronic and thermal Energies -691.177318 Eh
Sum of electronic and thermal Enthalpies -691.176374 Eh
Sum of electronic and thermal Free Energies -691.234198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5659 1.1999 0.0041 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4918 -90.6427 -97.7534 19.7716 0.0005 -0.0167

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