GENERAL INFO

Title: 000134561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.424231185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 3.5291 -0.4291 3.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1871 -99.2514 -111.0733 14.8172 -2.6489 -1.6829

JOB |

Energies

Energy Value Units
SCF Done: -803.424211570 Eh
Zero-point correction 0.227612 Eh
Thermal correction to Energy 0.243329 Eh
Thermal correction to Enthalpy 0.244273 Eh
Thermal correction to Gibbs Free Energy 0.182166 Eh
Sum of electronic and zero-point Energies -803.196599 Eh
Sum of electronic and thermal Energies -803.180883 Eh
Sum of electronic and thermal Enthalpies -803.179939 Eh
Sum of electronic and thermal Free Energies -803.242045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0947 -3.5546 -0.0560 3.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0686 -99.3234 -111.3208 -14.9621 0.2332 -0.0029

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