GENERAL INFO

Title: 000185535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 4
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: -957.034082576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3363 -5.9681 1.1569 6.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5881 -101.6981 -129.6053 0.0141 8.6697 3.0195

JOB |

Energies

Energy Value Units
SCF Done: -957.034058677 Eh
Zero-point correction 0.286056 Eh
Thermal correction to Energy 0.306142 Eh
Thermal correction to Enthalpy 0.307087 Eh
Thermal correction to Gibbs Free Energy 0.235783 Eh
Sum of electronic and zero-point Energies -956.748003 Eh
Sum of electronic and thermal Energies -956.727916 Eh
Sum of electronic and thermal Enthalpies -956.726972 Eh
Sum of electronic and thermal Free Energies -956.798275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7532 -5.9854 -0.8191 6.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0073 -101.5389 -128.5730 -0.2298 9.4715 -3.4244

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