GENERAL INFO

Title: 000176484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16
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: -694.598448428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3555 0.1160 0.0707 1.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2633 -93.5270 -111.4715 -0.2330 -0.3829 -0.2603

JOB |

Energies

Energy Value Units
SCF Done: -694.598449437 Eh
Zero-point correction 0.281276 Eh
Thermal correction to Energy 0.295417 Eh
Thermal correction to Enthalpy 0.296362 Eh
Thermal correction to Gibbs Free Energy 0.240809 Eh
Sum of electronic and zero-point Energies -694.317174 Eh
Sum of electronic and thermal Energies -694.303032 Eh
Sum of electronic and thermal Enthalpies -694.302088 Eh
Sum of electronic and thermal Free Energies -694.357641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3551 0.1170 -0.0746 1.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5496 -93.5335 -111.4663 0.1981 -0.4423 0.3293

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