GENERAL INFO

Title: 000262615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168283
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: -691.405731800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.7361 -0.0012 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3715 -84.0025 -97.9836 -0.0016 -1.1129 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -691.405730148 Eh
Zero-point correction 0.236655 Eh
Thermal correction to Energy 0.253139 Eh
Thermal correction to Enthalpy 0.254083 Eh
Thermal correction to Gibbs Free Energy 0.190295 Eh
Sum of electronic and zero-point Energies -691.169075 Eh
Sum of electronic and thermal Energies -691.152592 Eh
Sum of electronic and thermal Enthalpies -691.151647 Eh
Sum of electronic and thermal Free Energies -691.215435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7361 0.0000 4.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4143 -84.4461 -97.9409 0.0000 0.3310 0.0001

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