GENERAL INFO

Title: 000007234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4602
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: -577.206037598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 -0.9298 1.3294 1.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6098 -78.1332 -77.2165 10.0610 -2.5340 1.0218

JOB |

Energies

Energy Value Units
SCF Done: -577.206067151 Eh
Zero-point correction 0.224010 Eh
Thermal correction to Energy 0.235946 Eh
Thermal correction to Enthalpy 0.236890 Eh
Thermal correction to Gibbs Free Energy 0.184440 Eh
Sum of electronic and zero-point Energies -576.982057 Eh
Sum of electronic and thermal Energies -576.970122 Eh
Sum of electronic and thermal Enthalpies -576.969177 Eh
Sum of electronic and thermal Free Energies -577.021627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9167 -1.1651 -1.1285 1.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3617 -78.6929 -76.9113 -10.2459 -0.7542 -0.6879

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