GENERAL INFO

Title: 000255144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.950855960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1119 2.6132 0.0020 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2001 -60.8793 -66.2064 -2.8420 -0.0024 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -499.950855277 Eh
Zero-point correction 0.186999 Eh
Thermal correction to Energy 0.198452 Eh
Thermal correction to Enthalpy 0.199397 Eh
Thermal correction to Gibbs Free Energy 0.149368 Eh
Sum of electronic and zero-point Energies -499.763856 Eh
Sum of electronic and thermal Energies -499.752403 Eh
Sum of electronic and thermal Enthalpies -499.751459 Eh
Sum of electronic and thermal Free Energies -499.801487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1223 -2.6048 0.0004 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0426 -60.8736 -66.2064 2.7170 -0.0009 0.0026

Report data Creative Commons License
This HTML file Creative Commons License