GENERAL INFO

Title: 000137818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -619.658096888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 -0.1022 -0.0791 0.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1202 -92.4130 -94.1462 0.2055 -0.2739 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -619.658082177 Eh
Zero-point correction 0.285699 Eh
Thermal correction to Energy 0.301559 Eh
Thermal correction to Enthalpy 0.302504 Eh
Thermal correction to Gibbs Free Energy 0.241109 Eh
Sum of electronic and zero-point Energies -619.372383 Eh
Sum of electronic and thermal Energies -619.356523 Eh
Sum of electronic and thermal Enthalpies -619.355579 Eh
Sum of electronic and thermal Free Energies -619.416973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 0.1020 0.0793 0.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1128 -92.4120 -94.1538 -0.2114 0.1400 0.0622

Report data Creative Commons License
This HTML file Creative Commons License