GENERAL INFO

Title: 000179150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.669366176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 1.1306 -0.0636 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7394 -56.4376 -57.2202 0.9111 -0.6633 -1.8101

JOB |

Energies

Energy Value Units
SCF Done: -460.669353926 Eh
Zero-point correction 0.160903 Eh
Thermal correction to Energy 0.170322 Eh
Thermal correction to Enthalpy 0.171266 Eh
Thermal correction to Gibbs Free Energy 0.126260 Eh
Sum of electronic and zero-point Energies -460.508451 Eh
Sum of electronic and thermal Energies -460.499032 Eh
Sum of electronic and thermal Enthalpies -460.498088 Eh
Sum of electronic and thermal Free Energies -460.543094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3954 1.1243 -0.0828 1.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6167 -56.4639 -57.1628 1.0531 -0.6864 -1.8026

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