GENERAL INFO

Title: 000154209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 1
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: -693.540751684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5938 -0.1605 -0.2158 2.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3448 -93.6952 -95.6270 -4.1763 0.8730 -1.6526

JOB |

Energies

Energy Value Units
SCF Done: -693.540767461 Eh
Zero-point correction 0.270981 Eh
Thermal correction to Energy 0.285983 Eh
Thermal correction to Enthalpy 0.286927 Eh
Thermal correction to Gibbs Free Energy 0.225251 Eh
Sum of electronic and zero-point Energies -693.269786 Eh
Sum of electronic and thermal Energies -693.254785 Eh
Sum of electronic and thermal Enthalpies -693.253841 Eh
Sum of electronic and thermal Free Energies -693.315516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6018 -0.1755 -0.0345 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4288 -94.0916 -95.6257 4.0084 3.5033 1.4973

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