GENERAL INFO

Title: 000223849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O
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: -576.985051492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2377 -1.0977 0.0212 7.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2181 -70.1659 -89.5799 -7.4798 0.1177 0.6256

JOB |

Energies

Energy Value Units
SCF Done: -576.985060476 Eh
Zero-point correction 0.206108 Eh
Thermal correction to Energy 0.219198 Eh
Thermal correction to Enthalpy 0.220142 Eh
Thermal correction to Gibbs Free Energy 0.164986 Eh
Sum of electronic and zero-point Energies -576.778952 Eh
Sum of electronic and thermal Energies -576.765863 Eh
Sum of electronic and thermal Enthalpies -576.764918 Eh
Sum of electronic and thermal Free Energies -576.820075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2292 -1.1532 0.0020 7.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6736 -70.2664 -89.5971 -7.7908 0.0296 -0.0057

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