GENERAL INFO

Title: 000178660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 3
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: -883.153014435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1129 -2.2324 0.3346 3.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4391 -97.8805 -121.7061 -11.8314 2.3612 0.3854

JOB |

Energies

Energy Value Units
SCF Done: -883.153020702 Eh
Zero-point correction 0.305275 Eh
Thermal correction to Energy 0.324365 Eh
Thermal correction to Enthalpy 0.325309 Eh
Thermal correction to Gibbs Free Energy 0.257452 Eh
Sum of electronic and zero-point Energies -882.847745 Eh
Sum of electronic and thermal Energies -882.828656 Eh
Sum of electronic and thermal Enthalpies -882.827712 Eh
Sum of electronic and thermal Free Energies -882.895569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 -2.2552 -0.2967 3.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7531 -97.8630 -121.7027 12.0694 2.1602 -1.0421

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