GENERAL INFO

Title: 000212614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -980.984435488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1389 1.3911 -1.2242 2.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1048 -130.6709 -132.9941 1.7342 -6.7209 -2.3379

JOB |

Energies

Energy Value Units
SCF Done: -980.984331322 Eh
Zero-point correction 0.405328 Eh
Thermal correction to Energy 0.425596 Eh
Thermal correction to Enthalpy 0.426541 Eh
Thermal correction to Gibbs Free Energy 0.354787 Eh
Sum of electronic and zero-point Energies -980.579003 Eh
Sum of electronic and thermal Energies -980.558735 Eh
Sum of electronic and thermal Enthalpies -980.557791 Eh
Sum of electronic and thermal Free Energies -980.629544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5622 -1.1458 -0.3632 2.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7268 -126.9449 -134.3161 3.0288 4.7040 1.6835

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