GENERAL INFO

Title: 000220395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.460560355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4532 0.0220 -1.4781 1.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8302 -87.1054 -100.3329 1.1553 -7.0218 4.5843

JOB |

Energies

Energy Value Units
SCF Done: -691.460511143 Eh
Zero-point correction 0.241999 Eh
Thermal correction to Energy 0.255359 Eh
Thermal correction to Enthalpy 0.256303 Eh
Thermal correction to Gibbs Free Energy 0.200116 Eh
Sum of electronic and zero-point Energies -691.218512 Eh
Sum of electronic and thermal Energies -691.205152 Eh
Sum of electronic and thermal Enthalpies -691.204208 Eh
Sum of electronic and thermal Free Energies -691.260395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4450 -0.7629 -1.2690 1.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0488 -86.4344 -100.9718 -2.6307 -6.2190 -3.6049

Report data Creative Commons License
This HTML file Creative Commons License