GENERAL INFO

Title: 000091139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1019.04777916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8453 -1.0234 3.5406 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1232 -135.6359 -138.4683 1.0721 -1.9003 5.8066

JOB |

Energies

Energy Value Units
SCF Done: -1019.04775323 Eh
Zero-point correction 0.410410 Eh
Thermal correction to Energy 0.432784 Eh
Thermal correction to Enthalpy 0.433728 Eh
Thermal correction to Gibbs Free Energy 0.355807 Eh
Sum of electronic and zero-point Energies -1018.637343 Eh
Sum of electronic and thermal Energies -1018.614969 Eh
Sum of electronic and thermal Enthalpies -1018.614025 Eh
Sum of electronic and thermal Free Energies -1018.691947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 -0.8274 -3.6349 3.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2999 -134.9029 -139.1245 -1.5303 -3.0894 -5.5437

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