GENERAL INFO

Title: 000143977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.570837663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 1.0518 1.1519 1.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4150 -86.1303 -84.1736 -4.1364 -6.2612 3.7738

JOB |

Energies

Energy Value Units
SCF Done: -580.570866805 Eh
Zero-point correction 0.274131 Eh
Thermal correction to Energy 0.288645 Eh
Thermal correction to Enthalpy 0.289589 Eh
Thermal correction to Gibbs Free Energy 0.233124 Eh
Sum of electronic and zero-point Energies -580.296736 Eh
Sum of electronic and thermal Energies -580.282222 Eh
Sum of electronic and thermal Enthalpies -580.281278 Eh
Sum of electronic and thermal Free Energies -580.337743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 0.9114 -1.2595 1.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1394 -87.0229 -83.6940 3.6027 -6.4469 -3.3351

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