GENERAL INFO

Title: 000219387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.343285433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 -1.4786 2.7943 3.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8302 -93.5930 -94.7793 -3.8624 -1.5470 2.6820

JOB |

Energies

Energy Value Units
SCF Done: -654.343285053 Eh
Zero-point correction 0.241816 Eh
Thermal correction to Energy 0.256208 Eh
Thermal correction to Enthalpy 0.257152 Eh
Thermal correction to Gibbs Free Energy 0.199966 Eh
Sum of electronic and zero-point Energies -654.101469 Eh
Sum of electronic and thermal Energies -654.087077 Eh
Sum of electronic and thermal Enthalpies -654.086133 Eh
Sum of electronic and thermal Free Energies -654.143319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2956 -3.1266 0.4389 3.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1521 -96.6922 -92.1824 -1.0390 -2.7714 -0.1772

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