GENERAL INFO

Title: 000064813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38845
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: -577.233167802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5695 -2.3990 0.1439 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2713 -71.3940 -78.5837 -3.2441 6.7291 -2.7973

JOB |

Energies

Energy Value Units
SCF Done: -577.233182432 Eh
Zero-point correction 0.221602 Eh
Thermal correction to Energy 0.235109 Eh
Thermal correction to Enthalpy 0.236053 Eh
Thermal correction to Gibbs Free Energy 0.180245 Eh
Sum of electronic and zero-point Energies -577.011581 Eh
Sum of electronic and thermal Energies -576.998074 Eh
Sum of electronic and thermal Enthalpies -576.997130 Eh
Sum of electronic and thermal Free Energies -577.052938 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6015 -2.3522 -0.1169 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8636 -70.9870 -79.1419 -4.3112 6.4428 -1.8904

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