GENERAL INFO

Title: 000007707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4172
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: -423.599062104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7242 0.0322 -2.3199 2.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4172 -53.2772 -61.8099 0.1202 -7.2214 0.0479

JOB |

Energies

Energy Value Units
SCF Done: -423.599062176 Eh
Zero-point correction 0.162654 Eh
Thermal correction to Energy 0.172040 Eh
Thermal correction to Enthalpy 0.172984 Eh
Thermal correction to Gibbs Free Energy 0.126399 Eh
Sum of electronic and zero-point Energies -423.436408 Eh
Sum of electronic and thermal Energies -423.427022 Eh
Sum of electronic and thermal Enthalpies -423.426078 Eh
Sum of electronic and thermal Free Energies -423.472663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7247 -0.0252 2.3197 2.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0711 -53.2771 -61.8706 -0.1023 7.0095 0.0253

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