GENERAL INFO

Title: 000095511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -804.639265130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8879 -0.2776 -2.4580 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5208 -95.7464 -104.6377 -5.3124 -3.3244 -8.3858

JOB |

Energies

Energy Value Units
SCF Done: -804.639330567 Eh
Zero-point correction 0.251653 Eh
Thermal correction to Energy 0.267313 Eh
Thermal correction to Enthalpy 0.268257 Eh
Thermal correction to Gibbs Free Energy 0.206554 Eh
Sum of electronic and zero-point Energies -804.387678 Eh
Sum of electronic and thermal Energies -804.372017 Eh
Sum of electronic and thermal Enthalpies -804.371073 Eh
Sum of electronic and thermal Free Energies -804.432776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8975 0.2841 -2.4539 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5076 -96.3112 -105.1076 -5.4236 2.8685 8.1796

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