GENERAL INFO

Title: 000154673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -767.532863567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6005 1.8699 -0.2307 1.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8401 -94.2073 -111.9455 -8.0074 0.4041 -1.4924

JOB |

Energies

Energy Value Units
SCF Done: -767.532845978 Eh
Zero-point correction 0.250889 Eh
Thermal correction to Energy 0.266481 Eh
Thermal correction to Enthalpy 0.267425 Eh
Thermal correction to Gibbs Free Energy 0.205605 Eh
Sum of electronic and zero-point Energies -767.281957 Eh
Sum of electronic and thermal Energies -767.266365 Eh
Sum of electronic and thermal Enthalpies -767.265421 Eh
Sum of electronic and thermal Free Energies -767.327241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6002 1.8837 0.0472 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8248 -93.9932 -112.0621 8.0279 0.1315 -0.0521

Report data Creative Commons License
This HTML file Creative Commons License