GENERAL INFO

Title: 000010277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -542.353698637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6385 -0.4070 0.0000 0.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9924 -76.0523 -89.8228 -0.7581 -0.0011 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -542.353693471 Eh
Zero-point correction 0.255158 Eh
Thermal correction to Energy 0.268245 Eh
Thermal correction to Enthalpy 0.269190 Eh
Thermal correction to Gibbs Free Energy 0.215606 Eh
Sum of electronic and zero-point Energies -542.098535 Eh
Sum of electronic and thermal Energies -542.085448 Eh
Sum of electronic and thermal Enthalpies -542.084504 Eh
Sum of electronic and thermal Free Energies -542.138088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6440 0.3981 0.0000 0.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1773 -76.0954 -89.8227 -0.8607 0.0011 -0.0007

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