GENERAL INFO

Title: 000043077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1052.07887820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4464 -2.8922 -0.1290 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7252 -146.4364 -145.6583 11.7656 -0.7386 1.7668

JOB |

Energies

Energy Value Units
SCF Done: -1052.07891385 Eh
Zero-point correction 0.395763 Eh
Thermal correction to Energy 0.417669 Eh
Thermal correction to Enthalpy 0.418613 Eh
Thermal correction to Gibbs Free Energy 0.340510 Eh
Sum of electronic and zero-point Energies -1051.683151 Eh
Sum of electronic and thermal Energies -1051.661245 Eh
Sum of electronic and thermal Enthalpies -1051.660301 Eh
Sum of electronic and thermal Free Energies -1051.738404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3222 2.9940 -0.0939 3.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9246 -147.0530 -145.9305 -10.3729 1.2950 1.8991

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