GENERAL INFO

Title: 000025403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.730788336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 0.0385 0.0095 0.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6045 -44.8146 -47.0182 0.5318 0.7396 -0.2341

JOB |

Energies

Energy Value Units
SCF Done: -274.730790968 Eh
Zero-point correction 0.189156 Eh
Thermal correction to Energy 0.199124 Eh
Thermal correction to Enthalpy 0.200068 Eh
Thermal correction to Gibbs Free Energy 0.154480 Eh
Sum of electronic and zero-point Energies -274.541635 Eh
Sum of electronic and thermal Energies -274.531667 Eh
Sum of electronic and thermal Enthalpies -274.530723 Eh
Sum of electronic and thermal Free Energies -274.576311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 -0.0384 0.0095 0.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5970 -44.8157 -47.0250 0.5289 -0.7320 0.2319

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