GENERAL INFO

Title: 000152177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -958.070246573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3855 -0.0374 0.8406 1.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1249 -112.3084 -132.9134 11.8845 -8.1677 -5.0262

JOB |

Energies

Energy Value Units
SCF Done: -958.070236972 Eh
Zero-point correction 0.297077 Eh
Thermal correction to Energy 0.315833 Eh
Thermal correction to Enthalpy 0.316777 Eh
Thermal correction to Gibbs Free Energy 0.251176 Eh
Sum of electronic and zero-point Energies -957.773160 Eh
Sum of electronic and thermal Energies -957.754404 Eh
Sum of electronic and thermal Enthalpies -957.753460 Eh
Sum of electronic and thermal Free Energies -957.819061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 -0.0180 -0.8271 1.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5706 -112.7450 -133.2179 -12.4544 -7.9655 4.3323

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