GENERAL INFO

Title: 000259277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12
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: -653.992457457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 0.1308 -0.0258 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0096 -88.9586 -101.9250 4.9440 -4.2089 0.8170

JOB |

Energies

Energy Value Units
SCF Done: -653.992438900 Eh
Zero-point correction 0.225348 Eh
Thermal correction to Energy 0.240175 Eh
Thermal correction to Enthalpy 0.241119 Eh
Thermal correction to Gibbs Free Energy 0.178386 Eh
Sum of electronic and zero-point Energies -653.767091 Eh
Sum of electronic and thermal Energies -653.752264 Eh
Sum of electronic and thermal Enthalpies -653.751320 Eh
Sum of electronic and thermal Free Energies -653.814053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -0.1323 -0.0163 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8240 -89.0785 -101.9832 5.3177 2.4966 -2.0305

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