GENERAL INFO

Title: 000254795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157049
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: -957.030674713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6618 -2.3208 6.3876 6.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3713 -110.2710 -114.8825 8.3121 1.8494 -10.6652

JOB |

Energies

Energy Value Units
SCF Done: -957.030655651 Eh
Zero-point correction 0.286246 Eh
Thermal correction to Energy 0.306310 Eh
Thermal correction to Enthalpy 0.307254 Eh
Thermal correction to Gibbs Free Energy 0.235601 Eh
Sum of electronic and zero-point Energies -956.744409 Eh
Sum of electronic and thermal Energies -956.724346 Eh
Sum of electronic and thermal Enthalpies -956.723402 Eh
Sum of electronic and thermal Free Energies -956.795055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1482 6.3561 2.4908 6.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1740 -105.1542 -124.9197 4.1367 -2.3480 -2.1156

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