GENERAL INFO

Title: 000107588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1
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: -423.577035997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 -1.8280 -0.1375 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1978 -53.0493 -64.8301 -7.2183 -0.2957 0.4702

JOB |

Energies

Energy Value Units
SCF Done: -423.577051108 Eh
Zero-point correction 0.162435 Eh
Thermal correction to Energy 0.172233 Eh
Thermal correction to Enthalpy 0.173177 Eh
Thermal correction to Gibbs Free Energy 0.125788 Eh
Sum of electronic and zero-point Energies -423.414616 Eh
Sum of electronic and thermal Energies -423.404819 Eh
Sum of electronic and thermal Enthalpies -423.403874 Eh
Sum of electronic and thermal Free Energies -423.451264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 1.7968 0.0637 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3657 -53.5056 -64.8443 6.7064 0.2119 -0.0485

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