GENERAL INFO

Title: 000274281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170025
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: -729.494756403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3005 -0.3881 -1.7305 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9122 -88.8928 -101.2418 1.9938 0.9747 -5.8964

JOB |

Energies

Energy Value Units
SCF Done: -729.494760351 Eh
Zero-point correction 0.246580 Eh
Thermal correction to Energy 0.260959 Eh
Thermal correction to Enthalpy 0.261903 Eh
Thermal correction to Gibbs Free Energy 0.203549 Eh
Sum of electronic and zero-point Energies -729.248180 Eh
Sum of electronic and thermal Energies -729.233801 Eh
Sum of electronic and thermal Enthalpies -729.232857 Eh
Sum of electronic and thermal Free Energies -729.291211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4705 -0.6345 1.6163 1.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7343 -90.8680 -99.2922 -3.0925 1.1485 6.8271

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