GENERAL INFO

Title: 000157288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 2
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: -806.738750555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 0.5201 -0.2143 0.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0437 -111.0518 -97.0401 -4.2594 -17.9879 5.4150

JOB |

Energies

Energy Value Units
SCF Done: -806.738738399 Eh
Zero-point correction 0.277321 Eh
Thermal correction to Energy 0.295213 Eh
Thermal correction to Enthalpy 0.296157 Eh
Thermal correction to Gibbs Free Energy 0.228695 Eh
Sum of electronic and zero-point Energies -806.461417 Eh
Sum of electronic and thermal Energies -806.443526 Eh
Sum of electronic and thermal Enthalpies -806.442582 Eh
Sum of electronic and thermal Free Energies -806.510043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 -0.5234 0.1995 0.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7170 -111.2482 -97.1983 3.9990 18.2067 5.1375

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