GENERAL INFO

Title: 000016504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
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: -502.113419007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5175 -3.0923 -1.6320 3.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0029 -77.1768 -75.6520 -4.4275 -3.3030 -4.2683

JOB |

Energies

Energy Value Units
SCF Done: -502.113411763 Eh
Zero-point correction 0.218143 Eh
Thermal correction to Energy 0.230509 Eh
Thermal correction to Enthalpy 0.231453 Eh
Thermal correction to Gibbs Free Energy 0.179778 Eh
Sum of electronic and zero-point Energies -501.895268 Eh
Sum of electronic and thermal Energies -501.882903 Eh
Sum of electronic and thermal Enthalpies -501.881958 Eh
Sum of electronic and thermal Free Energies -501.933634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0250 0.9410 -1.5672 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2475 -66.3832 -76.1961 6.0751 -4.5697 2.4237

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