GENERAL INFO

Title: 000062553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44240
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: -577.276868834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5732 1.6060 -0.9522 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1381 -77.5255 -76.5433 1.5579 -3.3237 2.1083

JOB |

Energies

Energy Value Units
SCF Done: -577.276871273 Eh
Zero-point correction 0.222942 Eh
Thermal correction to Energy 0.236213 Eh
Thermal correction to Enthalpy 0.237157 Eh
Thermal correction to Gibbs Free Energy 0.180074 Eh
Sum of electronic and zero-point Energies -577.053929 Eh
Sum of electronic and thermal Energies -577.040659 Eh
Sum of electronic and thermal Enthalpies -577.039714 Eh
Sum of electronic and thermal Free Energies -577.096797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 -1.7960 -0.5396 1.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3548 -78.1241 -75.9610 2.0202 2.4360 -1.8113

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