GENERAL INFO

Title: 000274374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.933966866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1913 0.0669 1.5260 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0853 -107.2339 -113.1882 0.8293 11.1551 -10.4993

JOB |

Energies

Energy Value Units
SCF Done: -807.933920073 Eh
Zero-point correction 0.302898 Eh
Thermal correction to Energy 0.320568 Eh
Thermal correction to Enthalpy 0.321512 Eh
Thermal correction to Gibbs Free Energy 0.256400 Eh
Sum of electronic and zero-point Energies -807.631022 Eh
Sum of electronic and thermal Energies -807.613352 Eh
Sum of electronic and thermal Enthalpies -807.612408 Eh
Sum of electronic and thermal Free Energies -807.677520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0443 0.4336 -1.5736 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2176 -101.6010 -116.6628 1.7448 -11.4271 -7.0897

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