GENERAL INFO

Title: 000223180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131990
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: -633.497858923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 1.8043 0.0081 1.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5889 -72.8961 -93.1513 -0.3848 -1.6453 0.2171

JOB |

Energies

Energy Value Units
SCF Done: -633.497835150 Eh
Zero-point correction 0.247439 Eh
Thermal correction to Energy 0.261268 Eh
Thermal correction to Enthalpy 0.262212 Eh
Thermal correction to Gibbs Free Energy 0.207299 Eh
Sum of electronic and zero-point Energies -633.250396 Eh
Sum of electronic and thermal Energies -633.236567 Eh
Sum of electronic and thermal Enthalpies -633.235623 Eh
Sum of electronic and thermal Free Energies -633.290536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0764 1.8184 0.2448 1.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2095 -73.6696 -92.9452 -1.9099 -1.5458 2.4451

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