GENERAL INFO

Title: 000085601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54135
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: -422.615171446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0322 1.7365 0.1099 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3770 -53.6961 -56.2420 -7.8801 0.0732 -0.3499

JOB |

Energies

Energy Value Units
SCF Done: -422.615177887 Eh
Zero-point correction 0.152139 Eh
Thermal correction to Energy 0.162611 Eh
Thermal correction to Enthalpy 0.163555 Eh
Thermal correction to Gibbs Free Energy 0.115289 Eh
Sum of electronic and zero-point Energies -422.463039 Eh
Sum of electronic and thermal Energies -422.452567 Eh
Sum of electronic and thermal Enthalpies -422.451622 Eh
Sum of electronic and thermal Free Energies -422.499889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0607 1.7227 0.0022 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4550 -53.2874 -56.2299 -7.7806 -0.0034 -0.0091

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