GENERAL INFO

Title: 000031358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.900734821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4186 0.0001 2.8552 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9311 -73.8546 -58.5455 -0.0057 4.5041 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -461.900725857 Eh
Zero-point correction 0.182691 Eh
Thermal correction to Energy 0.192970 Eh
Thermal correction to Enthalpy 0.193914 Eh
Thermal correction to Gibbs Free Energy 0.147458 Eh
Sum of electronic and zero-point Energies -461.718035 Eh
Sum of electronic and thermal Energies -461.707756 Eh
Sum of electronic and thermal Enthalpies -461.706811 Eh
Sum of electronic and thermal Free Energies -461.753268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5390 -0.0010 -2.7048 4.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8548 -73.8544 -57.8644 0.0101 -4.3524 -0.0126

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