GENERAL INFO

Title: 000184990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.206494094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3288 2.4523 -1.1187 5.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2351 -106.0331 -106.7848 10.2050 -7.8677 8.4920

JOB |

Energies

Energy Value Units
SCF Done: -808.206488019 Eh
Zero-point correction 0.317802 Eh
Thermal correction to Energy 0.334994 Eh
Thermal correction to Enthalpy 0.335938 Eh
Thermal correction to Gibbs Free Energy 0.274918 Eh
Sum of electronic and zero-point Energies -807.888686 Eh
Sum of electronic and thermal Energies -807.871494 Eh
Sum of electronic and thermal Enthalpies -807.870550 Eh
Sum of electronic and thermal Free Energies -807.931570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2873 2.3955 1.4040 5.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2670 -105.1684 -108.3574 -9.8112 -9.0709 -8.7492

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