GENERAL INFO

Title: 000089538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -422.636297537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4147 -4.8262 0.0026 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5194 -61.3945 -53.2337 4.8776 -1.0955 -0.5630

JOB |

Energies

Energy Value Units
SCF Done: -422.636301102 Eh
Zero-point correction 0.154269 Eh
Thermal correction to Energy 0.163985 Eh
Thermal correction to Enthalpy 0.164929 Eh
Thermal correction to Gibbs Free Energy 0.119441 Eh
Sum of electronic and zero-point Energies -422.482032 Eh
Sum of electronic and thermal Energies -422.472316 Eh
Sum of electronic and thermal Enthalpies -422.471372 Eh
Sum of electronic and thermal Free Energies -422.516860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4113 -4.8285 0.0331 5.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6375 -61.8729 -53.2051 -5.0928 -1.1080 0.7233

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