GENERAL INFO

Title: 000298847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188570
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: -808.224458956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3102 2.3207 -3.7991 4.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1371 -98.6379 -113.7215 0.2141 -0.8351 -4.3850

JOB |

Energies

Energy Value Units
SCF Done: -808.224414173 Eh
Zero-point correction 0.316146 Eh
Thermal correction to Energy 0.335600 Eh
Thermal correction to Enthalpy 0.336544 Eh
Thermal correction to Gibbs Free Energy 0.264522 Eh
Sum of electronic and zero-point Energies -807.908268 Eh
Sum of electronic and thermal Energies -807.888814 Eh
Sum of electronic and thermal Enthalpies -807.887870 Eh
Sum of electronic and thermal Free Energies -807.959892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9292 0.2723 -3.5885 4.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3509 -98.7523 -114.0811 1.4850 0.5104 -5.2993

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