GENERAL INFO

Title: 000286066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.506881039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6540 -3.1052 2.1850 3.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6862 -91.4076 -96.6059 3.3521 3.1870 1.9100

JOB |

Energies

Energy Value Units
SCF Done: -633.506898929 Eh
Zero-point correction 0.247768 Eh
Thermal correction to Energy 0.261537 Eh
Thermal correction to Enthalpy 0.262481 Eh
Thermal correction to Gibbs Free Energy 0.207692 Eh
Sum of electronic and zero-point Energies -633.259131 Eh
Sum of electronic and thermal Energies -633.245362 Eh
Sum of electronic and thermal Enthalpies -633.244418 Eh
Sum of electronic and thermal Free Energies -633.299207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5785 -3.3679 1.7802 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8340 -91.9313 -95.7983 4.0745 3.4819 2.6550

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