GENERAL INFO

Title: 000284068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O2
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: -727.140220970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0918 -1.8307 -0.0165 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0553 -89.0782 -103.5468 -3.0924 -1.0025 0.6336

JOB |

Energies

Energy Value Units
SCF Done: -727.140227880 Eh
Zero-point correction 0.205146 Eh
Thermal correction to Energy 0.217708 Eh
Thermal correction to Enthalpy 0.218652 Eh
Thermal correction to Gibbs Free Energy 0.165638 Eh
Sum of electronic and zero-point Energies -726.935082 Eh
Sum of electronic and thermal Energies -726.922520 Eh
Sum of electronic and thermal Enthalpies -726.921575 Eh
Sum of electronic and thermal Free Energies -726.974590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1247 1.8107 0.0049 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9766 -88.7507 -103.6083 3.1006 0.0169 -0.0239

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