GENERAL INFO

Title: 000084122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1
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: -1015.24565126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6136 -0.0631 2.9693 3.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0721 -132.2095 -144.5472 -2.0111 8.4691 -7.8071

JOB |

Energies

Energy Value Units
SCF Done: -1015.24560960 Eh
Zero-point correction 0.411042 Eh
Thermal correction to Energy 0.433739 Eh
Thermal correction to Enthalpy 0.434684 Eh
Thermal correction to Gibbs Free Energy 0.357606 Eh
Sum of electronic and zero-point Energies -1014.834568 Eh
Sum of electronic and thermal Energies -1014.811870 Eh
Sum of electronic and thermal Enthalpies -1014.810926 Eh
Sum of electronic and thermal Free Energies -1014.888004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5851 0.1720 -2.9908 3.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1522 -129.2962 -146.5629 -0.1502 6.4260 7.3182

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