GENERAL INFO

Title: 000289516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183346
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: -958.255547707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4051 0.3510 -2.8717 3.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6906 -126.8027 -125.0726 -0.1311 -1.1402 6.4379

JOB |

Energies

Energy Value Units
SCF Done: -958.255531054 Eh
Zero-point correction 0.308425 Eh
Thermal correction to Energy 0.328906 Eh
Thermal correction to Enthalpy 0.329850 Eh
Thermal correction to Gibbs Free Energy 0.256524 Eh
Sum of electronic and zero-point Energies -957.947106 Eh
Sum of electronic and thermal Energies -957.926625 Eh
Sum of electronic and thermal Enthalpies -957.925681 Eh
Sum of electronic and thermal Free Energies -957.999007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5248 -2.7263 0.5842 3.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4010 -123.6304 -128.2758 -0.2517 1.6861 6.6090

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