GENERAL INFO

Title: 000208773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -499.680608495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 -1.7221 0.0005 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9029 -66.2152 -70.9408 -10.4555 0.0024 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -499.680616922 Eh
Zero-point correction 0.174118 Eh
Thermal correction to Energy 0.184128 Eh
Thermal correction to Enthalpy 0.185073 Eh
Thermal correction to Gibbs Free Energy 0.137638 Eh
Sum of electronic and zero-point Energies -499.506499 Eh
Sum of electronic and thermal Energies -499.496489 Eh
Sum of electronic and thermal Enthalpies -499.495544 Eh
Sum of electronic and thermal Free Energies -499.542979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3004 1.7194 0.0000 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7542 -66.3771 -70.9408 -10.3236 -0.0001 0.0000

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