GENERAL INFO

Title: 000176150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106838
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: -808.226570264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2032 -3.2887 1.9203 4.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5190 -111.1123 -113.4329 5.9436 3.1077 5.4951

JOB |

Energies

Energy Value Units
SCF Done: -808.226549718 Eh
Zero-point correction 0.317658 Eh
Thermal correction to Energy 0.334991 Eh
Thermal correction to Enthalpy 0.335935 Eh
Thermal correction to Gibbs Free Energy 0.273512 Eh
Sum of electronic and zero-point Energies -807.908892 Eh
Sum of electronic and thermal Energies -807.891559 Eh
Sum of electronic and thermal Enthalpies -807.890614 Eh
Sum of electronic and thermal Free Energies -807.953038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2722 2.3285 -2.9619 4.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5026 -107.5425 -117.1280 -6.7106 -0.1909 3.0012

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