GENERAL INFO

Title: 000251331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.620181083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4681 1.5667 0.5369 2.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6842 -86.8245 -106.3814 3.0064 1.4037 9.6594

JOB |

Energies

Energy Value Units
SCF Done: -804.620133902 Eh
Zero-point correction 0.250728 Eh
Thermal correction to Energy 0.267093 Eh
Thermal correction to Enthalpy 0.268037 Eh
Thermal correction to Gibbs Free Energy 0.204035 Eh
Sum of electronic and zero-point Energies -804.369406 Eh
Sum of electronic and thermal Energies -804.353041 Eh
Sum of electronic and thermal Enthalpies -804.352096 Eh
Sum of electronic and thermal Free Energies -804.416099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0730 -1.9352 0.0238 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8659 -84.4485 -110.3219 -5.0645 0.4109 -0.0960

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