GENERAL INFO

Title: 000191414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.885393080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3791 -0.8367 -0.0143 2.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9123 -112.5867 -106.9600 11.9449 0.1215 -0.1132

JOB |

Energies

Energy Value Units
SCF Done: -843.885390655 Eh
Zero-point correction 0.278725 Eh
Thermal correction to Energy 0.296484 Eh
Thermal correction to Enthalpy 0.297428 Eh
Thermal correction to Gibbs Free Energy 0.228392 Eh
Sum of electronic and zero-point Energies -843.606665 Eh
Sum of electronic and thermal Energies -843.588907 Eh
Sum of electronic and thermal Enthalpies -843.587963 Eh
Sum of electronic and thermal Free Energies -843.656999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3715 -0.8584 -0.0040 2.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8910 -112.8246 -106.9584 11.6304 0.0181 -0.0481

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