GENERAL INFO

Title: 000237619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.006392752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4633 -8.2786 -0.1332 8.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8886 -114.1560 -103.7847 0.3651 3.2751 -0.1390

JOB |

Energies

Energy Value Units
SCF Done: -807.006406337 Eh
Zero-point correction 0.295897 Eh
Thermal correction to Energy 0.312660 Eh
Thermal correction to Enthalpy 0.313604 Eh
Thermal correction to Gibbs Free Energy 0.252499 Eh
Sum of electronic and zero-point Energies -806.710510 Eh
Sum of electronic and thermal Energies -806.693747 Eh
Sum of electronic and thermal Enthalpies -806.692802 Eh
Sum of electronic and thermal Free Energies -806.753907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6623 -8.2379 -0.2618 8.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1685 -114.6056 -103.7078 -0.0319 3.0586 -0.1627

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