GENERAL INFO

Title: 000068861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 2
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: -980.989594167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2309 2.8884 2.0241 4.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3658 -134.3085 -140.1143 -0.5731 1.6718 -8.6256

JOB |

Energies

Energy Value Units
SCF Done: -980.989477186 Eh
Zero-point correction 0.405279 Eh
Thermal correction to Energy 0.426402 Eh
Thermal correction to Enthalpy 0.427346 Eh
Thermal correction to Gibbs Free Energy 0.356147 Eh
Sum of electronic and zero-point Energies -980.584199 Eh
Sum of electronic and thermal Energies -980.563075 Eh
Sum of electronic and thermal Enthalpies -980.562131 Eh
Sum of electronic and thermal Free Energies -980.633330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2935 2.1171 2.7704 4.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5209 -130.0051 -144.8009 -1.8042 0.9512 -5.5654

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