GENERAL INFO

Title: 000017889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16
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: -542.348336082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 -0.0391 0.0001 0.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5898 -76.7799 -90.1122 0.2658 0.0004 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -542.348334901 Eh
Zero-point correction 0.255370 Eh
Thermal correction to Energy 0.267996 Eh
Thermal correction to Enthalpy 0.268940 Eh
Thermal correction to Gibbs Free Energy 0.217271 Eh
Sum of electronic and zero-point Energies -542.092964 Eh
Sum of electronic and thermal Energies -542.080339 Eh
Sum of electronic and thermal Enthalpies -542.079394 Eh
Sum of electronic and thermal Free Energies -542.131064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6851 0.0315 0.0001 0.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8376 -76.7874 -90.1120 0.2293 -0.0003 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License