GENERAL INFO

Title: 000257279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.193052527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7037 0.9572 1.8095 5.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0383 -99.6309 -107.4646 -10.0636 2.3261 3.2666

JOB |

Energies

Energy Value Units
SCF Done: -808.193045484 Eh
Zero-point correction 0.317824 Eh
Thermal correction to Energy 0.335066 Eh
Thermal correction to Enthalpy 0.336010 Eh
Thermal correction to Gibbs Free Energy 0.274155 Eh
Sum of electronic and zero-point Energies -807.875221 Eh
Sum of electronic and thermal Energies -807.857980 Eh
Sum of electronic and thermal Enthalpies -807.857036 Eh
Sum of electronic and thermal Free Energies -807.918890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7125 -0.8971 1.8175 5.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9397 -99.4369 -107.5699 -9.6926 -1.9995 -3.2059

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