GENERAL INFO

Title: 000144557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.647845330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3361 -0.1277 0.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9531 -59.4113 -60.9439 0.0000 0.0000 0.7726

JOB |

Energies

Energy Value Units
SCF Done: -387.647840705 Eh
Zero-point correction 0.187426 Eh
Thermal correction to Energy 0.195811 Eh
Thermal correction to Enthalpy 0.196755 Eh
Thermal correction to Gibbs Free Energy 0.154662 Eh
Sum of electronic and zero-point Energies -387.460414 Eh
Sum of electronic and thermal Energies -387.452030 Eh
Sum of electronic and thermal Enthalpies -387.451086 Eh
Sum of electronic and thermal Free Energies -387.493178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3333 -0.1343 0.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9527 -59.3666 -60.9684 0.0000 0.0000 -0.7313

Report data Creative Commons License
This HTML file Creative Commons License