GENERAL INFO

Title: 000146276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 2
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: -803.251086196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4981 5.2852 -0.0001 5.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1484 -97.3046 -114.5810 1.5403 0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -803.251092414 Eh
Zero-point correction 0.217423 Eh
Thermal correction to Energy 0.230779 Eh
Thermal correction to Enthalpy 0.231723 Eh
Thermal correction to Gibbs Free Energy 0.177812 Eh
Sum of electronic and zero-point Energies -803.033669 Eh
Sum of electronic and thermal Energies -803.020313 Eh
Sum of electronic and thermal Enthalpies -803.019369 Eh
Sum of electronic and thermal Free Energies -803.073280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6543 -5.2085 -0.0001 5.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4215 -97.3689 -114.5801 1.9624 0.0001 -0.0016

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