GENERAL INFO

Title: 000263003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.876227712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7406 0.2866 -0.7107 2.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2485 -105.7054 -107.8439 7.1277 -4.2161 -2.0885

JOB |

Energies

Energy Value Units
SCF Done: -843.876212105 Eh
Zero-point correction 0.278640 Eh
Thermal correction to Energy 0.295124 Eh
Thermal correction to Enthalpy 0.296068 Eh
Thermal correction to Gibbs Free Energy 0.232836 Eh
Sum of electronic and zero-point Energies -843.597572 Eh
Sum of electronic and thermal Energies -843.581088 Eh
Sum of electronic and thermal Enthalpies -843.580144 Eh
Sum of electronic and thermal Free Energies -843.643376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7943 -0.3986 -0.3663 2.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0183 -105.1187 -108.9713 7.7169 1.4257 0.8090

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