GENERAL INFO

Title: 000205773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO2
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: -978.615898452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9440 -0.9931 0.8953 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0087 -145.5026 -122.5139 -8.3356 1.8034 5.1744

JOB |

Energies

Energy Value Units
SCF Done: -978.615985142 Eh
Zero-point correction 0.360899 Eh
Thermal correction to Energy 0.381441 Eh
Thermal correction to Enthalpy 0.382386 Eh
Thermal correction to Gibbs Free Energy 0.307664 Eh
Sum of electronic and zero-point Energies -978.255086 Eh
Sum of electronic and thermal Energies -978.234544 Eh
Sum of electronic and thermal Enthalpies -978.233600 Eh
Sum of electronic and thermal Free Energies -978.308321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0328 -1.2693 0.0291 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5147 -141.8803 -126.4352 6.8546 -3.4817 10.1076

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