GENERAL INFO

Title: 000272100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171517
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: -767.536405555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.2614 -0.0248 3.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7333 -106.2947 -104.6841 0.0010 0.1249 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -767.536408086 Eh
Zero-point correction 0.250967 Eh
Thermal correction to Energy 0.267171 Eh
Thermal correction to Enthalpy 0.268115 Eh
Thermal correction to Gibbs Free Energy 0.205791 Eh
Sum of electronic and zero-point Energies -767.285441 Eh
Sum of electronic and thermal Energies -767.269237 Eh
Sum of electronic and thermal Enthalpies -767.268293 Eh
Sum of electronic and thermal Free Energies -767.330617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0016 3.2616 3.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7491 -104.6685 -107.2872 0.6361 -0.0023 -0.0020

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