GENERAL INFO

Title: 000155465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96037
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: -422.631284556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3817 0.1956 -0.2460 2.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0319 -49.1253 -49.7696 -0.2532 0.1939 0.6814

JOB |

Energies

Energy Value Units
SCF Done: -422.631282848 Eh
Zero-point correction 0.155571 Eh
Thermal correction to Energy 0.164379 Eh
Thermal correction to Enthalpy 0.165323 Eh
Thermal correction to Gibbs Free Energy 0.122435 Eh
Sum of electronic and zero-point Energies -422.475711 Eh
Sum of electronic and thermal Energies -422.466904 Eh
Sum of electronic and thermal Enthalpies -422.465959 Eh
Sum of electronic and thermal Free Energies -422.508848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3792 -0.2021 -0.2635 2.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3675 -49.0968 -49.8174 -0.5048 -0.3168 -0.6686

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