GENERAL INFO

Title: 000137621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -618.445054131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6542 -83.6813 -103.2385 -1.4783 0.0430 1.1043

JOB |

Energies

Energy Value Units
SCF Done: -618.445059752 Eh
Zero-point correction 0.265067 Eh
Thermal correction to Energy 0.280297 Eh
Thermal correction to Enthalpy 0.281241 Eh
Thermal correction to Gibbs Free Energy 0.219919 Eh
Sum of electronic and zero-point Energies -618.179993 Eh
Sum of electronic and thermal Energies -618.164763 Eh
Sum of electronic and thermal Enthalpies -618.163818 Eh
Sum of electronic and thermal Free Energies -618.225141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 0.0027 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6292 -83.6442 -103.3010 1.3945 0.0740 0.0016

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