GENERAL INFO

Title: 000059350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1017.88785497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1740 -0.9929 1.4861 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8612 -130.4463 -148.4017 0.1676 0.0900 4.8400

JOB |

Energies

Energy Value Units
SCF Done: -1017.88784955 Eh
Zero-point correction 0.388738 Eh
Thermal correction to Energy 0.409413 Eh
Thermal correction to Enthalpy 0.410357 Eh
Thermal correction to Gibbs Free Energy 0.337003 Eh
Sum of electronic and zero-point Energies -1017.499112 Eh
Sum of electronic and thermal Energies -1017.478436 Eh
Sum of electronic and thermal Enthalpies -1017.477492 Eh
Sum of electronic and thermal Free Energies -1017.550847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2229 1.0371 1.4146 2.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3979 -131.0620 -147.6779 -0.0853 -0.7031 -5.9440

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