GENERAL INFO

Title: 000263534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O5
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: -1032.20906446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2122 2.7870 -0.6585 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5570 -128.5875 -129.3322 6.2995 1.2566 7.8682

JOB |

Energies

Energy Value Units
SCF Done: -1032.20901375 Eh
Zero-point correction 0.289662 Eh
Thermal correction to Energy 0.311060 Eh
Thermal correction to Enthalpy 0.312004 Eh
Thermal correction to Gibbs Free Energy 0.236541 Eh
Sum of electronic and zero-point Energies -1031.919351 Eh
Sum of electronic and thermal Energies -1031.897954 Eh
Sum of electronic and thermal Enthalpies -1031.897010 Eh
Sum of electronic and thermal Free Energies -1031.972473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0658 -2.8057 0.8170 3.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4127 -127.8893 -130.2030 -4.4604 -0.8885 7.1120

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