GENERAL INFO

Title: 000276225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172618
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: -767.530414706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1580 -0.2673 4.2161 4.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6998 -111.0608 -94.1302 7.0551 4.2853 1.2477

JOB |

Energies

Energy Value Units
SCF Done: -767.530425840 Eh
Zero-point correction 0.251056 Eh
Thermal correction to Energy 0.267472 Eh
Thermal correction to Enthalpy 0.268416 Eh
Thermal correction to Gibbs Free Energy 0.203816 Eh
Sum of electronic and zero-point Energies -767.279370 Eh
Sum of electronic and thermal Energies -767.262954 Eh
Sum of electronic and thermal Enthalpies -767.262010 Eh
Sum of electronic and thermal Free Energies -767.326610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6829 4.3239 0.1640 4.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3267 -93.1235 -112.1312 6.2987 0.3039 -0.2146

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