GENERAL INFO

Title: 000226511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4
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: -958.253685840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 -0.6893 1.1728 1.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8172 -116.2432 -123.1995 -3.3393 -5.2025 8.2611

JOB |

Energies

Energy Value Units
SCF Done: -958.253659199 Eh
Zero-point correction 0.309551 Eh
Thermal correction to Energy 0.330169 Eh
Thermal correction to Enthalpy 0.331113 Eh
Thermal correction to Gibbs Free Energy 0.256745 Eh
Sum of electronic and zero-point Energies -957.944108 Eh
Sum of electronic and thermal Energies -957.923491 Eh
Sum of electronic and thermal Enthalpies -957.922546 Eh
Sum of electronic and thermal Free Energies -957.996914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3149 -0.7791 -1.1321 1.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2927 -117.5646 -122.2960 3.3206 -4.8546 -8.4678

Report data Creative Commons License
This HTML file Creative Commons License