GENERAL INFO

Title: 000007127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3055
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: -577.198450818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 -1.7290 -1.7806 2.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8556 -70.6918 -79.0460 -3.4225 -5.7741 -0.7444

JOB |

Energies

Energy Value Units
SCF Done: -577.198435599 Eh
Zero-point correction 0.221204 Eh
Thermal correction to Energy 0.235017 Eh
Thermal correction to Enthalpy 0.235961 Eh
Thermal correction to Gibbs Free Energy 0.179930 Eh
Sum of electronic and zero-point Energies -576.977232 Eh
Sum of electronic and thermal Energies -576.963418 Eh
Sum of electronic and thermal Enthalpies -576.962474 Eh
Sum of electronic and thermal Free Energies -577.018505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8369 2.1483 1.3448 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3273 -70.3283 -79.0672 4.5139 4.6875 -2.2361

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