GENERAL INFO

Title: 000283638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O
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: -460.410097821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 4.0751 0.0075 4.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2341 -64.9479 -66.6405 8.1436 0.0274 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -460.410089490 Eh
Zero-point correction 0.144537 Eh
Thermal correction to Energy 0.154047 Eh
Thermal correction to Enthalpy 0.154991 Eh
Thermal correction to Gibbs Free Energy 0.108692 Eh
Sum of electronic and zero-point Energies -460.265553 Eh
Sum of electronic and thermal Energies -460.256043 Eh
Sum of electronic and thermal Enthalpies -460.255098 Eh
Sum of electronic and thermal Free Energies -460.301397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 -4.0644 0.0074 4.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7622 -65.8194 -66.6405 7.1773 -0.0327 -0.0128

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