GENERAL INFO

Title: 000013065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -580.385103025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.3440 -0.0006 0.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8541 -86.4243 -87.0096 -0.0152 -4.1615 0.0394

JOB |

Energies

Energy Value Units
SCF Done: -580.385079616 Eh
Zero-point correction 0.261373 Eh
Thermal correction to Energy 0.274512 Eh
Thermal correction to Enthalpy 0.275457 Eh
Thermal correction to Gibbs Free Energy 0.221597 Eh
Sum of electronic and zero-point Energies -580.123707 Eh
Sum of electronic and thermal Energies -580.110567 Eh
Sum of electronic and thermal Enthalpies -580.109623 Eh
Sum of electronic and thermal Free Energies -580.163482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3443 0.0010 0.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5085 -86.4732 -87.3557 0.0066 -4.0559 0.0007

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