GENERAL INFO

Title: 000096950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63887
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: -843.851863047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 -1.0242 -0.7212 1.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8132 -103.5600 -113.0829 -8.9537 -0.9493 -4.6459

JOB |

Energies

Energy Value Units
SCF Done: -843.851861414 Eh
Zero-point correction 0.276504 Eh
Thermal correction to Energy 0.295052 Eh
Thermal correction to Enthalpy 0.295996 Eh
Thermal correction to Gibbs Free Energy 0.228282 Eh
Sum of electronic and zero-point Energies -843.575358 Eh
Sum of electronic and thermal Energies -843.556810 Eh
Sum of electronic and thermal Enthalpies -843.555865 Eh
Sum of electronic and thermal Free Energies -843.623580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4364 1.0110 0.7601 1.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3681 -103.3565 -112.9447 8.6485 0.3947 -4.6145

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