GENERAL INFO

Title: 000257988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161336
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: -767.443121621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -0.2569 0.0088 0.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4534 -90.8700 -111.7169 -10.4489 0.2227 -0.8698

JOB |

Energies

Energy Value Units
SCF Done: -767.443149527 Eh
Zero-point correction 0.250795 Eh
Thermal correction to Energy 0.267287 Eh
Thermal correction to Enthalpy 0.268231 Eh
Thermal correction to Gibbs Free Energy 0.203432 Eh
Sum of electronic and zero-point Energies -767.192355 Eh
Sum of electronic and thermal Energies -767.175863 Eh
Sum of electronic and thermal Enthalpies -767.174918 Eh
Sum of electronic and thermal Free Energies -767.239717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 0.2579 -0.0040 0.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1020 -91.1856 -111.7556 -10.2079 -0.0525 -0.0004

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