GENERAL INFO

Title: 000143488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77904
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: -422.612142057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3287 -2.1272 -0.0002 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1912 -46.9880 -55.7486 -1.2624 -0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -422.612143267 Eh
Zero-point correction 0.153987 Eh
Thermal correction to Energy 0.164095 Eh
Thermal correction to Enthalpy 0.165039 Eh
Thermal correction to Gibbs Free Energy 0.118438 Eh
Sum of electronic and zero-point Energies -422.458157 Eh
Sum of electronic and thermal Energies -422.448048 Eh
Sum of electronic and thermal Enthalpies -422.447104 Eh
Sum of electronic and thermal Free Energies -422.493705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2492 -2.1380 -0.0002 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2924 -46.9463 -55.7488 -1.1305 -0.0009 0.0000

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