GENERAL INFO

Title: 000138794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71799
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: -691.397667324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.3137 0.0237 0.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1261 -90.8334 -91.4862 -8.3580 0.2955 -0.0825

JOB |

Energies

Energy Value Units
SCF Done: -691.397666256 Eh
Zero-point correction 0.241105 Eh
Thermal correction to Energy 0.254576 Eh
Thermal correction to Enthalpy 0.255520 Eh
Thermal correction to Gibbs Free Energy 0.199761 Eh
Sum of electronic and zero-point Energies -691.156561 Eh
Sum of electronic and thermal Energies -691.143090 Eh
Sum of electronic and thermal Enthalpies -691.142146 Eh
Sum of electronic and thermal Free Energies -691.197906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2475 -0.3154 0.0089 0.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0008 -90.8994 -91.4926 -8.2674 -0.0767 -0.0598

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