GENERAL INFO

Title: 000069167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42594
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: -691.442277004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6723 0.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4374 -77.7042 -98.6207 14.2218 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -691.442269075 Eh
Zero-point correction 0.239309 Eh
Thermal correction to Energy 0.254472 Eh
Thermal correction to Enthalpy 0.255417 Eh
Thermal correction to Gibbs Free Energy 0.197171 Eh
Sum of electronic and zero-point Energies -691.202961 Eh
Sum of electronic and thermal Energies -691.187797 Eh
Sum of electronic and thermal Enthalpies -691.186852 Eh
Sum of electronic and thermal Free Energies -691.245098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6724 0.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8742 -77.2680 -98.6119 14.0646 0.0001 0.0002

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