GENERAL INFO

Title: 000269440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.789764085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5028 -3.8178 -0.3806 3.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2111 -68.6694 -59.5091 -0.6953 -0.8452 -0.8269

JOB |

Energies

Energy Value Units
SCF Done: -424.789745686 Eh
Zero-point correction 0.187156 Eh
Thermal correction to Energy 0.196174 Eh
Thermal correction to Enthalpy 0.197118 Eh
Thermal correction to Gibbs Free Energy 0.153270 Eh
Sum of electronic and zero-point Energies -424.602590 Eh
Sum of electronic and thermal Energies -424.593571 Eh
Sum of electronic and thermal Enthalpies -424.592627 Eh
Sum of electronic and thermal Free Energies -424.636476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5264 -3.8104 0.4215 3.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2242 -69.0483 -59.5526 0.9272 -0.7539 0.9477

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