GENERAL INFO

Title: 000126411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.720028784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5456 -1.3293 -0.8863 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1090 -87.6224 -89.5227 0.2232 8.4877 1.2048

JOB |

Energies

Energy Value Units
SCF Done: -655.720043663 Eh
Zero-point correction 0.279372 Eh
Thermal correction to Energy 0.294143 Eh
Thermal correction to Enthalpy 0.295087 Eh
Thermal correction to Gibbs Free Energy 0.237615 Eh
Sum of electronic and zero-point Energies -655.440672 Eh
Sum of electronic and thermal Energies -655.425901 Eh
Sum of electronic and thermal Enthalpies -655.424957 Eh
Sum of electronic and thermal Free Energies -655.482428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5069 1.3627 -0.9841 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6411 -87.6165 -89.9644 0.2816 -8.9190 -1.0840

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