GENERAL INFO

Title: 000264270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.202445457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5485 -0.1520 0.2039 0.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2488 -57.6387 -75.6095 3.1168 0.2398 4.6290

JOB |

Energies

Energy Value Units
SCF Done: -539.202433960 Eh
Zero-point correction 0.216524 Eh
Thermal correction to Energy 0.229087 Eh
Thermal correction to Enthalpy 0.230032 Eh
Thermal correction to Gibbs Free Energy 0.178436 Eh
Sum of electronic and zero-point Energies -538.985910 Eh
Sum of electronic and thermal Energies -538.973346 Eh
Sum of electronic and thermal Enthalpies -538.972402 Eh
Sum of electronic and thermal Free Energies -539.023998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5437 0.1671 0.2054 0.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2129 -57.9621 -75.3927 3.4724 -0.3778 -5.0101

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