GENERAL INFO

Title: 000137877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14
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: -579.157030968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0593 0.0000 0.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6229 -90.1958 -78.5281 -0.0005 0.0122 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -579.157030968 Eh
Zero-point correction 0.239449 Eh
Thermal correction to Energy 0.250876 Eh
Thermal correction to Enthalpy 0.251820 Eh
Thermal correction to Gibbs Free Energy 0.201398 Eh
Sum of electronic and zero-point Energies -578.917582 Eh
Sum of electronic and thermal Energies -578.906155 Eh
Sum of electronic and thermal Enthalpies -578.905211 Eh
Sum of electronic and thermal Free Energies -578.955633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0593 0.0000 0.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6229 -90.1998 -78.5281 -0.0002 -0.0130 0.0019

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