GENERAL INFO

Title: 000097867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.942702266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1616 1.0204 -2.8109 3.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2049 -60.0380 -74.8053 -0.1233 8.1012 1.0792

JOB |

Energies

Energy Value Units
SCF Done: -499.942691729 Eh
Zero-point correction 0.189329 Eh
Thermal correction to Energy 0.200188 Eh
Thermal correction to Enthalpy 0.201132 Eh
Thermal correction to Gibbs Free Energy 0.152898 Eh
Sum of electronic and zero-point Energies -499.753363 Eh
Sum of electronic and thermal Energies -499.742504 Eh
Sum of electronic and thermal Enthalpies -499.741560 Eh
Sum of electronic and thermal Free Energies -499.789794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1374 1.2982 -2.7044 3.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6856 -60.3519 -74.3089 -0.7492 7.7141 2.3653

Report data Creative Commons License
This HTML file Creative Commons License