GENERAL INFO

Title: 000088267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -424.803437616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9695 -1.7760 0.5662 2.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5665 -54.7990 -63.5285 -7.0230 5.1554 0.2523

JOB |

Energies

Energy Value Units
SCF Done: -424.803440203 Eh
Zero-point correction 0.185777 Eh
Thermal correction to Energy 0.195930 Eh
Thermal correction to Enthalpy 0.196875 Eh
Thermal correction to Gibbs Free Energy 0.149991 Eh
Sum of electronic and zero-point Energies -424.617663 Eh
Sum of electronic and thermal Energies -424.607510 Eh
Sum of electronic and thermal Enthalpies -424.606566 Eh
Sum of electronic and thermal Free Energies -424.653449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9743 1.7769 0.5549 2.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2743 -54.8966 -63.5690 -6.7951 -5.0041 -0.3591

Report data Creative Commons License
This HTML file Creative Commons License