GENERAL INFO

Title: 000252931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158729
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: -422.575291844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 1.0128 -1.0359 1.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7111 -54.8826 -53.9173 -1.0457 1.7154 5.4921

JOB |

Energies

Energy Value Units
SCF Done: -422.575286931 Eh
Zero-point correction 0.152028 Eh
Thermal correction to Energy 0.162866 Eh
Thermal correction to Enthalpy 0.163811 Eh
Thermal correction to Gibbs Free Energy 0.113522 Eh
Sum of electronic and zero-point Energies -422.423259 Eh
Sum of electronic and thermal Energies -422.412420 Eh
Sum of electronic and thermal Enthalpies -422.411476 Eh
Sum of electronic and thermal Free Energies -422.461765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 0.8728 1.1500 1.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6728 -53.6414 -55.2390 0.1147 1.1951 -5.5563

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