GENERAL INFO

Title: 000290788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.138393872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 0.5581 1.1528 1.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2992 -64.3217 -69.8970 -4.0860 -7.0937 -2.1434

JOB |

Energies

Energy Value Units
SCF Done: -501.138326192 Eh
Zero-point correction 0.213736 Eh
Thermal correction to Energy 0.224475 Eh
Thermal correction to Enthalpy 0.225420 Eh
Thermal correction to Gibbs Free Energy 0.177020 Eh
Sum of electronic and zero-point Energies -500.924591 Eh
Sum of electronic and thermal Energies -500.913851 Eh
Sum of electronic and thermal Enthalpies -500.912907 Eh
Sum of electronic and thermal Free Energies -500.961306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7225 0.8784 0.9551 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8677 -66.0387 -68.4955 -5.8176 -5.5038 -3.4768

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