GENERAL INFO

Title: 000134549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 1
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: -578.134480274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6386 1.9659 -0.1143 2.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8137 -79.7006 -86.5406 9.7749 -1.7445 1.1996

JOB |

Energies

Energy Value Units
SCF Done: -578.134468350 Eh
Zero-point correction 0.226279 Eh
Thermal correction to Energy 0.241049 Eh
Thermal correction to Enthalpy 0.241994 Eh
Thermal correction to Gibbs Free Energy 0.183042 Eh
Sum of electronic and zero-point Energies -577.908190 Eh
Sum of electronic and thermal Energies -577.893419 Eh
Sum of electronic and thermal Enthalpies -577.892475 Eh
Sum of electronic and thermal Free Energies -577.951426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 1.9377 0.1852 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3802 -80.5009 -86.3146 -9.2562 -2.8668 -0.6568

Report data Creative Commons License
This HTML file Creative Commons License