GENERAL INFO

Title: 000104299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -581.603182290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 0.1023 -0.1237 0.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2573 -83.0556 -95.4712 0.4534 -4.0355 0.0986

JOB |

Energies

Energy Value Units
SCF Done: -581.603159578 Eh
Zero-point correction 0.283776 Eh
Thermal correction to Energy 0.298126 Eh
Thermal correction to Enthalpy 0.299070 Eh
Thermal correction to Gibbs Free Energy 0.242062 Eh
Sum of electronic and zero-point Energies -581.319384 Eh
Sum of electronic and thermal Energies -581.305034 Eh
Sum of electronic and thermal Enthalpies -581.304090 Eh
Sum of electronic and thermal Free Energies -581.361097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 -0.1032 0.1303 0.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2087 -83.1228 -95.5050 -0.1708 4.0144 -0.3794

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