GENERAL INFO

Title: 000122740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 5
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: -956.016088344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5005 -4.1535 2.9018 6.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3036 -125.4298 -118.2218 0.1210 -14.5834 1.3070

JOB |

Energies

Energy Value Units
SCF Done: -956.016176019 Eh
Zero-point correction 0.280198 Eh
Thermal correction to Energy 0.298215 Eh
Thermal correction to Enthalpy 0.299159 Eh
Thermal correction to Gibbs Free Energy 0.235561 Eh
Sum of electronic and zero-point Energies -955.735978 Eh
Sum of electronic and thermal Energies -955.717961 Eh
Sum of electronic and thermal Enthalpies -955.717017 Eh
Sum of electronic and thermal Free Energies -955.780615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4519 -3.7473 -3.4731 6.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6848 -125.1449 -119.3519 1.3978 -14.3002 -2.0264

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