GENERAL INFO

Title: 000162530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -801.029113989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4689 2.6988 -0.7703 7.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4951 -102.4411 -103.9569 7.6675 4.6066 0.3871

JOB |

Energies

Energy Value Units
SCF Done: -801.029115500 Eh
Zero-point correction 0.183750 Eh
Thermal correction to Energy 0.197761 Eh
Thermal correction to Enthalpy 0.198706 Eh
Thermal correction to Gibbs Free Energy 0.141485 Eh
Sum of electronic and zero-point Energies -800.845365 Eh
Sum of electronic and thermal Energies -800.831354 Eh
Sum of electronic and thermal Enthalpies -800.830410 Eh
Sum of electronic and thermal Free Energies -800.887630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4617 -2.6628 0.9462 7.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1199 -102.3837 -104.0918 -8.1351 -4.4618 0.2775

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