GENERAL INFO

Title: 000096905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -575.937939062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9835 1.6390 -0.0128 3.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5051 -78.1292 -77.1590 -8.9431 0.0605 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -575.937939108 Eh
Zero-point correction 0.195083 Eh
Thermal correction to Energy 0.209635 Eh
Thermal correction to Enthalpy 0.210579 Eh
Thermal correction to Gibbs Free Energy 0.151641 Eh
Sum of electronic and zero-point Energies -575.742856 Eh
Sum of electronic and thermal Energies -575.728304 Eh
Sum of electronic and thermal Enthalpies -575.727360 Eh
Sum of electronic and thermal Free Energies -575.786298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9836 1.6389 0.0099 3.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4712 -78.5519 -77.1589 9.3200 0.0273 -0.0169

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