GENERAL INFO

Title: 000089651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57918
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: -576.052877987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0342 1.7567 -0.1000 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7987 -72.6080 -73.9668 -7.6387 -2.2713 5.7522

JOB |

Energies

Energy Value Units
SCF Done: -576.052872517 Eh
Zero-point correction 0.200110 Eh
Thermal correction to Energy 0.212720 Eh
Thermal correction to Enthalpy 0.213665 Eh
Thermal correction to Gibbs Free Energy 0.159797 Eh
Sum of electronic and zero-point Energies -575.852762 Eh
Sum of electronic and thermal Energies -575.840152 Eh
Sum of electronic and thermal Enthalpies -575.839208 Eh
Sum of electronic and thermal Free Energies -575.893075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8448 -1.8034 0.4461 2.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4381 -72.3262 -76.6341 8.1953 0.6606 4.2356

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