GENERAL INFO

Title: 000296753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189499
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: -767.553616806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1543 -0.1246 -0.1091 3.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2617 -103.9513 -100.8130 4.5316 -1.2053 -7.6959

JOB |

Energies

Energy Value Units
SCF Done: -767.553597920 Eh
Zero-point correction 0.252282 Eh
Thermal correction to Energy 0.268147 Eh
Thermal correction to Enthalpy 0.269091 Eh
Thermal correction to Gibbs Free Energy 0.207363 Eh
Sum of electronic and zero-point Energies -767.301316 Eh
Sum of electronic and thermal Energies -767.285451 Eh
Sum of electronic and thermal Enthalpies -767.284507 Eh
Sum of electronic and thermal Free Energies -767.346235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1560 -0.1014 0.0844 3.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1898 -96.0010 -108.8598 -4.8135 1.3682 4.2353

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