GENERAL INFO

Title: 000299179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.392605172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7736 -2.3876 -0.1006 3.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8310 -84.3197 -106.4230 -9.0836 -0.8447 0.6548

JOB |

Energies

Energy Value Units
SCF Done: -692.392621763 Eh
Zero-point correction 0.249457 Eh
Thermal correction to Energy 0.263719 Eh
Thermal correction to Enthalpy 0.264663 Eh
Thermal correction to Gibbs Free Energy 0.207653 Eh
Sum of electronic and zero-point Energies -692.143164 Eh
Sum of electronic and thermal Energies -692.128903 Eh
Sum of electronic and thermal Enthalpies -692.127959 Eh
Sum of electronic and thermal Free Energies -692.184969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9585 -2.1561 0.0056 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2824 -85.9287 -106.4562 7.9945 -0.0004 0.0039

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