GENERAL INFO

Title: 000099643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.272547077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6328 -1.0455 -1.3133 1.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9657 -77.1234 -76.8981 -0.5951 -1.5959 -3.2033

JOB |

Energies

Energy Value Units
SCF Done: -577.272585537 Eh
Zero-point correction 0.223167 Eh
Thermal correction to Energy 0.236516 Eh
Thermal correction to Enthalpy 0.237460 Eh
Thermal correction to Gibbs Free Energy 0.181245 Eh
Sum of electronic and zero-point Energies -577.049418 Eh
Sum of electronic and thermal Energies -577.036070 Eh
Sum of electronic and thermal Enthalpies -577.035126 Eh
Sum of electronic and thermal Free Energies -577.091340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5347 -1.2660 -1.1530 1.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5301 -77.6025 -75.7252 -1.0788 -1.6607 -2.6815

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