GENERAL INFO

Title: 000243620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.505695583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 1.3423 -0.0009 1.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3853 -84.7235 -101.0788 -0.0319 -5.4786 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -767.505769286 Eh
Zero-point correction 0.254485 Eh
Thermal correction to Energy 0.269058 Eh
Thermal correction to Enthalpy 0.270002 Eh
Thermal correction to Gibbs Free Energy 0.212033 Eh
Sum of electronic and zero-point Energies -767.251285 Eh
Sum of electronic and thermal Energies -767.236711 Eh
Sum of electronic and thermal Enthalpies -767.235767 Eh
Sum of electronic and thermal Free Energies -767.293736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.3414 0.0011 1.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7764 -84.8820 -103.6902 -0.0025 -5.8698 0.0022

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