GENERAL INFO

Title: 000101251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18
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: -733.848592115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2971 -0.0027 0.0350 1.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5346 -99.9097 -117.9995 0.3588 -0.9542 1.3961

JOB |

Energies

Energy Value Units
SCF Done: -733.848593254 Eh
Zero-point correction 0.309591 Eh
Thermal correction to Energy 0.325007 Eh
Thermal correction to Enthalpy 0.325951 Eh
Thermal correction to Gibbs Free Energy 0.267327 Eh
Sum of electronic and zero-point Energies -733.539002 Eh
Sum of electronic and thermal Energies -733.523587 Eh
Sum of electronic and thermal Enthalpies -733.522642 Eh
Sum of electronic and thermal Free Energies -733.581266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2964 -0.0213 -0.0460 1.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8945 -99.8879 -117.9899 -0.4327 -1.1505 -1.3133

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