GENERAL INFO

Title: 000236559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.164958260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3010 -0.0479 -0.2363 1.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4724 -113.6841 -113.2643 -15.2424 -1.4303 -2.4989

JOB |

Energies

Energy Value Units
SCF Done: -809.164945171 Eh
Zero-point correction 0.324210 Eh
Thermal correction to Energy 0.342755 Eh
Thermal correction to Enthalpy 0.343699 Eh
Thermal correction to Gibbs Free Energy 0.275106 Eh
Sum of electronic and zero-point Energies -808.840736 Eh
Sum of electronic and thermal Energies -808.822191 Eh
Sum of electronic and thermal Enthalpies -808.821246 Eh
Sum of electronic and thermal Free Energies -808.889839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3021 0.0361 -0.2329 1.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7324 -113.4191 -113.3849 -15.1873 1.9100 2.4303

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