GENERAL INFO

Title: 000181721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 1
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: -729.290288832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9508 -1.0624 0.0002 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3434 -89.9548 -108.2996 7.9020 -0.0011 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -729.290297053 Eh
Zero-point correction 0.234384 Eh
Thermal correction to Energy 0.247451 Eh
Thermal correction to Enthalpy 0.248395 Eh
Thermal correction to Gibbs Free Energy 0.194673 Eh
Sum of electronic and zero-point Energies -729.055913 Eh
Sum of electronic and thermal Energies -729.042846 Eh
Sum of electronic and thermal Enthalpies -729.041902 Eh
Sum of electronic and thermal Free Energies -729.095624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9577 1.0427 0.0002 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1044 -89.8400 -108.2998 7.6570 0.0011 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License