GENERAL INFO

Title: 000252344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154351
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: -807.944943388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3513 2.5018 0.1414 2.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5609 -94.7776 -112.5203 0.7508 -7.3880 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -807.944952782 Eh
Zero-point correction 0.301069 Eh
Thermal correction to Energy 0.319390 Eh
Thermal correction to Enthalpy 0.320335 Eh
Thermal correction to Gibbs Free Energy 0.254009 Eh
Sum of electronic and zero-point Energies -807.643884 Eh
Sum of electronic and thermal Energies -807.625562 Eh
Sum of electronic and thermal Enthalpies -807.624618 Eh
Sum of electronic and thermal Free Energies -807.690944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3367 -2.4918 -0.2807 2.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3750 -94.4312 -111.6618 -1.1584 7.5679 0.8724

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