GENERAL INFO

Title: 000218062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O3
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: -802.243589249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0767 1.7602 1.1215 4.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8040 -118.9298 -97.8664 11.7950 2.8066 6.2101

JOB |

Energies

Energy Value Units
SCF Done: -802.243575040 Eh
Zero-point correction 0.206478 Eh
Thermal correction to Energy 0.219935 Eh
Thermal correction to Enthalpy 0.220880 Eh
Thermal correction to Gibbs Free Energy 0.165200 Eh
Sum of electronic and zero-point Energies -802.037097 Eh
Sum of electronic and thermal Energies -802.023640 Eh
Sum of electronic and thermal Enthalpies -802.022695 Eh
Sum of electronic and thermal Free Energies -802.078375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1082 1.3080 1.5442 4.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8807 -120.6660 -96.4722 10.0405 5.6876 -1.2426

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