GENERAL INFO

Title: 000227435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143197
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: -883.129058760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 -0.9652 0.9554 2.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8146 -101.2691 -109.8842 6.1568 -6.3618 -1.7493

JOB |

Energies

Energy Value Units
SCF Done: -883.129093003 Eh
Zero-point correction 0.306430 Eh
Thermal correction to Energy 0.325632 Eh
Thermal correction to Enthalpy 0.326576 Eh
Thermal correction to Gibbs Free Energy 0.255997 Eh
Sum of electronic and zero-point Energies -882.822663 Eh
Sum of electronic and thermal Energies -882.803461 Eh
Sum of electronic and thermal Enthalpies -882.802517 Eh
Sum of electronic and thermal Free Energies -882.873096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7932 0.7325 -1.0494 2.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8800 -102.8699 -109.7355 -7.0371 6.9379 -1.8444

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