GENERAL INFO

Title: 000154049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97915
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: -958.018356511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6160 -0.8180 -1.9485 2.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5592 -110.7178 -140.3790 6.5501 12.5948 -0.5318

JOB |

Energies

Energy Value Units
SCF Done: -958.018329534 Eh
Zero-point correction 0.299115 Eh
Thermal correction to Energy 0.316514 Eh
Thermal correction to Enthalpy 0.317458 Eh
Thermal correction to Gibbs Free Energy 0.254774 Eh
Sum of electronic and zero-point Energies -957.719214 Eh
Sum of electronic and thermal Energies -957.701816 Eh
Sum of electronic and thermal Enthalpies -957.700871 Eh
Sum of electronic and thermal Free Energies -957.763556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5818 0.9308 -1.9077 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9079 -111.2415 -140.4100 7.1185 -11.5993 2.5219

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