GENERAL INFO

Title: 000296690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O2
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: -804.342181578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3319 0.4943 0.3116 0.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8594 -99.4515 -108.7632 0.3522 -2.2706 8.4695

JOB |

Energies

Energy Value Units
SCF Done: -804.342177096 Eh
Zero-point correction 0.234131 Eh
Thermal correction to Energy 0.250530 Eh
Thermal correction to Enthalpy 0.251474 Eh
Thermal correction to Gibbs Free Energy 0.187015 Eh
Sum of electronic and zero-point Energies -804.108046 Eh
Sum of electronic and thermal Energies -804.091647 Eh
Sum of electronic and thermal Enthalpies -804.090703 Eh
Sum of electronic and thermal Free Energies -804.155163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 -0.5738 -0.0547 0.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7542 -94.4740 -113.7196 0.5325 1.8329 1.3747

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