GENERAL INFO

Title: 000098176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -880.711446055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.8242 0.1508 2.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8735 -106.8908 -124.6230 -0.0123 0.0687 -1.1161

JOB |

Energies

Energy Value Units
SCF Done: -880.711438106 Eh
Zero-point correction 0.260238 Eh
Thermal correction to Energy 0.278282 Eh
Thermal correction to Enthalpy 0.279226 Eh
Thermal correction to Gibbs Free Energy 0.211307 Eh
Sum of electronic and zero-point Energies -880.451200 Eh
Sum of electronic and thermal Energies -880.433156 Eh
Sum of electronic and thermal Enthalpies -880.432212 Eh
Sum of electronic and thermal Free Energies -880.500131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8280 0.0363 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8726 -106.6297 -124.6970 -0.0006 -0.0700 -0.1078

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