GENERAL INFO

Title: 000262293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.502674793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 1.0225 -2.1762 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6655 -103.0932 -96.5385 -0.3582 1.4257 -3.9711

JOB |

Energies

Energy Value Units
SCF Done: -729.502692561 Eh
Zero-point correction 0.245742 Eh
Thermal correction to Energy 0.261271 Eh
Thermal correction to Enthalpy 0.262215 Eh
Thermal correction to Gibbs Free Energy 0.201004 Eh
Sum of electronic and zero-point Energies -729.256951 Eh
Sum of electronic and thermal Energies -729.241422 Eh
Sum of electronic and thermal Enthalpies -729.240478 Eh
Sum of electronic and thermal Free Energies -729.301689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 2.3995 -0.0093 2.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7643 -94.1851 -104.9680 1.8952 -0.0106 0.0387

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