GENERAL INFO

Title: 000088975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56105
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: -422.644846660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0719 -0.7363 1.1007 1.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5296 -53.7530 -55.8078 0.8646 -0.1570 2.6879

JOB |

Energies

Energy Value Units
SCF Done: -422.644879050 Eh
Zero-point correction 0.156084 Eh
Thermal correction to Energy 0.165065 Eh
Thermal correction to Enthalpy 0.166009 Eh
Thermal correction to Gibbs Free Energy 0.120892 Eh
Sum of electronic and zero-point Energies -422.488795 Eh
Sum of electronic and thermal Energies -422.479814 Eh
Sum of electronic and thermal Enthalpies -422.478870 Eh
Sum of electronic and thermal Free Energies -422.523987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 -0.9909 0.8788 1.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4748 -55.1169 -54.4697 0.6633 -0.2514 2.8114

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