GENERAL INFO

Title: 000252835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158852
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: -807.018317435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -0.8797 2.3048 2.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1076 -107.7262 -112.8312 3.0895 2.0257 -2.3654

JOB |

Energies

Energy Value Units
SCF Done: -807.018293391 Eh
Zero-point correction 0.290829 Eh
Thermal correction to Energy 0.310146 Eh
Thermal correction to Enthalpy 0.311090 Eh
Thermal correction to Gibbs Free Energy 0.241159 Eh
Sum of electronic and zero-point Energies -806.727465 Eh
Sum of electronic and thermal Energies -806.708147 Eh
Sum of electronic and thermal Enthalpies -806.707203 Eh
Sum of electronic and thermal Free Energies -806.777135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -0.0697 2.4664 2.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9625 -110.2938 -110.5387 2.9606 -0.9524 3.5535

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