GENERAL INFO

Title: 000293116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O2
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: -810.378221960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7458 -3.2515 1.9328 3.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1451 -114.1475 -126.6620 9.9762 0.9935 -3.2265

JOB |

Energies

Energy Value Units
SCF Done: -810.378208421 Eh
Zero-point correction 0.345600 Eh
Thermal correction to Energy 0.364928 Eh
Thermal correction to Enthalpy 0.365872 Eh
Thermal correction to Gibbs Free Energy 0.296363 Eh
Sum of electronic and zero-point Energies -810.032609 Eh
Sum of electronic and thermal Energies -810.013281 Eh
Sum of electronic and thermal Enthalpies -810.012337 Eh
Sum of electronic and thermal Free Energies -810.081846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8704 3.5505 -1.2247 3.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2511 -112.8049 -127.4978 -9.0244 -2.8554 -0.6995

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