GENERAL INFO

Title: 000081580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52880
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: -576.023498125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6311 -1.2693 0.6717 2.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7643 -74.7256 -79.2031 -14.6618 4.5792 -0.3655

JOB |

Energies

Energy Value Units
SCF Done: -576.023460319 Eh
Zero-point correction 0.200753 Eh
Thermal correction to Energy 0.212131 Eh
Thermal correction to Enthalpy 0.213075 Eh
Thermal correction to Gibbs Free Energy 0.162774 Eh
Sum of electronic and zero-point Energies -575.822707 Eh
Sum of electronic and thermal Energies -575.811329 Eh
Sum of electronic and thermal Enthalpies -575.810385 Eh
Sum of electronic and thermal Free Energies -575.860686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6126 -1.4685 0.0150 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4288 -75.5677 -78.9280 -15.2218 0.0089 0.0597

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