GENERAL INFO

Title: 000246566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.151880488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1448 0.3625 0.4161 1.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0242 -69.1842 -79.4025 4.7304 0.3899 2.7761

JOB |

Energies

Energy Value Units
SCF Done: -540.151878230 Eh
Zero-point correction 0.224542 Eh
Thermal correction to Energy 0.236995 Eh
Thermal correction to Enthalpy 0.237939 Eh
Thermal correction to Gibbs Free Energy 0.183396 Eh
Sum of electronic and zero-point Energies -539.927337 Eh
Sum of electronic and thermal Energies -539.914884 Eh
Sum of electronic and thermal Enthalpies -539.913940 Eh
Sum of electronic and thermal Free Energies -539.968482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1064 0.5215 0.3436 1.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6495 -67.7706 -80.1290 4.6091 -0.5817 0.5123

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