GENERAL INFO

Title: 000253086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.034648088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3197 -4.3656 -5.3553 6.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5337 -103.6870 -125.5874 1.7201 -2.7148 8.8423

JOB |

Energies

Energy Value Units
SCF Done: -957.034650334 Eh
Zero-point correction 0.286272 Eh
Thermal correction to Energy 0.306387 Eh
Thermal correction to Enthalpy 0.307332 Eh
Thermal correction to Gibbs Free Energy 0.234647 Eh
Sum of electronic and zero-point Energies -956.748378 Eh
Sum of electronic and thermal Energies -956.728263 Eh
Sum of electronic and thermal Enthalpies -956.727319 Eh
Sum of electronic and thermal Free Energies -956.800003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4610 -6.4042 2.5711 6.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4812 -102.6681 -127.9368 -1.1153 -1.9957 4.6028

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