GENERAL INFO

Title: 000250489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156108
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: -729.502805150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7809 -0.2273 -1.8125 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7050 -96.7308 -99.9316 0.3969 0.5981 -4.1078

JOB |

Energies

Energy Value Units
SCF Done: -729.502798020 Eh
Zero-point correction 0.245488 Eh
Thermal correction to Energy 0.260288 Eh
Thermal correction to Enthalpy 0.261232 Eh
Thermal correction to Gibbs Free Energy 0.202355 Eh
Sum of electronic and zero-point Energies -729.257310 Eh
Sum of electronic and thermal Energies -729.242510 Eh
Sum of electronic and thermal Enthalpies -729.241566 Eh
Sum of electronic and thermal Free Energies -729.300443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7701 -1.0163 -1.5233 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6454 -93.9576 -102.6147 -0.4918 -0.6485 -0.8589

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