GENERAL INFO

Title: 000228894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.598515258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 2.2748 -1.8077 2.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7267 -54.0140 -49.6557 0.4946 0.6171 0.7022

JOB |

Energies

Energy Value Units
SCF Done: -422.598535698 Eh
Zero-point correction 0.157768 Eh
Thermal correction to Energy 0.165376 Eh
Thermal correction to Enthalpy 0.166320 Eh
Thermal correction to Gibbs Free Energy 0.126243 Eh
Sum of electronic and zero-point Energies -422.440767 Eh
Sum of electronic and thermal Energies -422.433160 Eh
Sum of electronic and thermal Enthalpies -422.432215 Eh
Sum of electronic and thermal Free Energies -422.472292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.3511 1.7083 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7714 -53.6050 -49.2875 0.0124 -0.0079 -0.1782

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