GENERAL INFO

Title: 000263266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O4
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: -915.459013054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4918 -4.5863 -0.4783 7.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9358 -120.1750 -115.5752 -20.2595 -3.2275 -0.5791

JOB |

Energies

Energy Value Units
SCF Done: -915.459092236 Eh
Zero-point correction 0.216243 Eh
Thermal correction to Energy 0.231802 Eh
Thermal correction to Enthalpy 0.232746 Eh
Thermal correction to Gibbs Free Energy 0.171929 Eh
Sum of electronic and zero-point Energies -915.242849 Eh
Sum of electronic and thermal Energies -915.227290 Eh
Sum of electronic and thermal Enthalpies -915.226346 Eh
Sum of electronic and thermal Free Energies -915.287163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0111 3.9102 -0.0118 7.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1820 -115.3882 -115.5242 -23.0991 0.0614 -0.0196

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