GENERAL INFO

Title: 000141571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22
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: -584.010252082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 0.0000 0.0002 0.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9748 -91.8282 -91.8230 0.0039 -0.0066 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -584.009891833 Eh
Zero-point correction 0.336199 Eh
Thermal correction to Energy 0.346965 Eh
Thermal correction to Enthalpy 0.347909 Eh
Thermal correction to Gibbs Free Energy 0.301486 Eh
Sum of electronic and zero-point Energies -583.673693 Eh
Sum of electronic and thermal Energies -583.662927 Eh
Sum of electronic and thermal Enthalpies -583.661983 Eh
Sum of electronic and thermal Free Energies -583.708406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1301 -0.0002 0.0001 0.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9729 -91.8253 -91.8297 0.0086 0.0030 0.0005

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