GENERAL INFO

Title: 000265896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166273
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: -958.289468968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2001 -0.4359 -1.7820 1.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4636 -128.7203 -130.5745 6.6993 0.3253 -2.0611

JOB |

Energies

Energy Value Units
SCF Done: -958.289455280 Eh
Zero-point correction 0.307776 Eh
Thermal correction to Energy 0.328447 Eh
Thermal correction to Enthalpy 0.329391 Eh
Thermal correction to Gibbs Free Energy 0.258186 Eh
Sum of electronic and zero-point Energies -957.981679 Eh
Sum of electronic and thermal Energies -957.961009 Eh
Sum of electronic and thermal Enthalpies -957.960064 Eh
Sum of electronic and thermal Free Energies -958.031270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 -0.4671 1.7817 1.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8281 -127.4034 -130.3873 -9.4560 1.6480 1.7807

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