GENERAL INFO

Title: 000155237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.261709500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2810 0.5787 0.0781 1.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5518 -114.0707 -106.0836 -3.9915 0.2674 0.1387

JOB |

Energies

Energy Value Units
SCF Done: -802.261709564 Eh
Zero-point correction 0.206733 Eh
Thermal correction to Energy 0.221232 Eh
Thermal correction to Enthalpy 0.222177 Eh
Thermal correction to Gibbs Free Energy 0.164724 Eh
Sum of electronic and zero-point Energies -802.054977 Eh
Sum of electronic and thermal Energies -802.040477 Eh
Sum of electronic and thermal Enthalpies -802.039533 Eh
Sum of electronic and thermal Free Energies -802.096986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2808 -0.5791 0.0779 1.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5052 -114.1276 -106.0823 -3.9595 -0.3004 -0.1174

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