GENERAL INFO

Title: 000007646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4230
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: -577.272617388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6502 -0.0993 1.5711 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5394 -73.2031 -79.1495 1.2715 -2.0996 -1.0094

JOB |

Energies

Energy Value Units
SCF Done: -577.272613426 Eh
Zero-point correction 0.223334 Eh
Thermal correction to Energy 0.236531 Eh
Thermal correction to Enthalpy 0.237475 Eh
Thermal correction to Gibbs Free Energy 0.181537 Eh
Sum of electronic and zero-point Energies -577.049280 Eh
Sum of electronic and thermal Energies -577.036082 Eh
Sum of electronic and thermal Enthalpies -577.035138 Eh
Sum of electronic and thermal Free Energies -577.091076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6136 -0.0136 -1.5888 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2286 -73.3318 -79.0895 -1.2026 1.6454 -1.3935

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