GENERAL INFO

Title: 000247584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.165075097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1798 -2.7124 0.0506 2.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6224 -110.8819 -125.3304 2.1630 4.2046 -1.6729

JOB |

Energies

Energy Value Units
SCF Done: -883.164995572 Eh
Zero-point correction 0.306751 Eh
Thermal correction to Energy 0.325777 Eh
Thermal correction to Enthalpy 0.326721 Eh
Thermal correction to Gibbs Free Energy 0.255720 Eh
Sum of electronic and zero-point Energies -882.858244 Eh
Sum of electronic and thermal Energies -882.839218 Eh
Sum of electronic and thermal Enthalpies -882.838274 Eh
Sum of electronic and thermal Free Energies -882.909275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1858 2.6149 -0.7111 2.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0607 -111.1677 -124.8113 0.0086 -4.8589 -2.7585

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