GENERAL INFO

Title: 000296883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189423
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: -957.028721902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9675 -2.8539 -0.8010 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2026 -125.1299 -113.0135 -5.9523 -1.9234 -4.6436

JOB |

Energies

Energy Value Units
SCF Done: -957.028742205 Eh
Zero-point correction 0.288639 Eh
Thermal correction to Energy 0.306608 Eh
Thermal correction to Enthalpy 0.307552 Eh
Thermal correction to Gibbs Free Energy 0.241042 Eh
Sum of electronic and zero-point Energies -956.740103 Eh
Sum of electronic and thermal Energies -956.722135 Eh
Sum of electronic and thermal Enthalpies -956.721190 Eh
Sum of electronic and thermal Free Energies -956.787700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3874 1.2099 -2.5165 3.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7644 -114.5458 -125.5702 1.9608 -1.9361 6.7310

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