GENERAL INFO

Title: 000221530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132770
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: -804.629629544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7251 -0.0199 0.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0907 -115.1339 -90.7402 -0.0209 0.0011 -0.5736

JOB |

Energies

Energy Value Units
SCF Done: -804.629632503 Eh
Zero-point correction 0.247882 Eh
Thermal correction to Energy 0.263481 Eh
Thermal correction to Enthalpy 0.264425 Eh
Thermal correction to Gibbs Free Energy 0.198776 Eh
Sum of electronic and zero-point Energies -804.381750 Eh
Sum of electronic and thermal Energies -804.366151 Eh
Sum of electronic and thermal Enthalpies -804.365207 Eh
Sum of electronic and thermal Free Energies -804.430857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0017 0.7254 0.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0906 -90.7267 -115.3252 0.0019 -0.0003 0.0399

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