GENERAL INFO

Title: 000141087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73630
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: -883.127160206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2096 -0.0662 0.8857 2.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8688 -116.5833 -116.6018 5.5030 2.1444 4.1005

JOB |

Energies

Energy Value Units
SCF Done: -883.127153791 Eh
Zero-point correction 0.305777 Eh
Thermal correction to Energy 0.324252 Eh
Thermal correction to Enthalpy 0.325197 Eh
Thermal correction to Gibbs Free Energy 0.255351 Eh
Sum of electronic and zero-point Energies -882.821377 Eh
Sum of electronic and thermal Energies -882.802901 Eh
Sum of electronic and thermal Enthalpies -882.801957 Eh
Sum of electronic and thermal Free Energies -882.871803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2064 -0.0610 0.8940 2.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8223 -116.7464 -116.5585 5.4215 2.3901 4.0201

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