GENERAL INFO

Title: 000095808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -727.089130488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7142 2.2163 -1.4547 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5099 -95.9880 -100.4948 -4.4982 3.8480 -5.0001

JOB |

Energies

Energy Value Units
SCF Done: -727.089114380 Eh
Zero-point correction 0.203639 Eh
Thermal correction to Energy 0.216492 Eh
Thermal correction to Enthalpy 0.217437 Eh
Thermal correction to Gibbs Free Energy 0.161213 Eh
Sum of electronic and zero-point Energies -726.885475 Eh
Sum of electronic and thermal Energies -726.872622 Eh
Sum of electronic and thermal Enthalpies -726.871678 Eh
Sum of electronic and thermal Free Energies -726.927902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6138 -2.7131 0.0259 3.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0251 -93.1722 -103.7293 5.0868 0.4159 -0.1939

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