GENERAL INFO

Title: 000226951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.499654929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5145 -2.8394 0.0448 2.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6405 -101.1094 -95.4888 -1.7369 0.1114 -0.2248

JOB |

Energies

Energy Value Units
SCF Done: -729.499654979 Eh
Zero-point correction 0.246376 Eh
Thermal correction to Energy 0.260077 Eh
Thermal correction to Enthalpy 0.261022 Eh
Thermal correction to Gibbs Free Energy 0.203699 Eh
Sum of electronic and zero-point Energies -729.253279 Eh
Sum of electronic and thermal Energies -729.239578 Eh
Sum of electronic and thermal Enthalpies -729.238633 Eh
Sum of electronic and thermal Free Energies -729.295956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4672 2.8476 0.0443 2.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5776 -101.2503 -95.4888 -1.3872 -0.1185 0.2258

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