GENERAL INFO

Title: 000097391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10
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: -424.535311749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4744 0.0000 -0.1074 0.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7146 -57.6771 -66.3044 0.0000 -0.4546 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -424.535307555 Eh
Zero-point correction 0.173254 Eh
Thermal correction to Energy 0.180716 Eh
Thermal correction to Enthalpy 0.181660 Eh
Thermal correction to Gibbs Free Energy 0.141299 Eh
Sum of electronic and zero-point Energies -424.362054 Eh
Sum of electronic and thermal Energies -424.354591 Eh
Sum of electronic and thermal Enthalpies -424.353647 Eh
Sum of electronic and thermal Free Energies -424.394009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4772 0.0000 0.0946 0.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7239 -57.6773 -66.3279 0.0000 0.3208 0.0001

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