GENERAL INFO

Title: 000288641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183979
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: -539.153363441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 2.9415 -0.6419 3.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5490 -67.0383 -73.2647 -0.9311 3.6220 -1.1235

JOB |

Energies

Energy Value Units
SCF Done: -539.153380164 Eh
Zero-point correction 0.217361 Eh
Thermal correction to Energy 0.229370 Eh
Thermal correction to Enthalpy 0.230315 Eh
Thermal correction to Gibbs Free Energy 0.178892 Eh
Sum of electronic and zero-point Energies -538.936019 Eh
Sum of electronic and thermal Energies -538.924010 Eh
Sum of electronic and thermal Enthalpies -538.923066 Eh
Sum of electronic and thermal Free Energies -538.974488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1476 -2.9304 -0.7071 3.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4970 -67.2698 -73.3682 -1.0006 -3.6905 0.8942

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