GENERAL INFO

Title: 000045308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 3
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: -1053.74920277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0732 -1.8443 -4.0146 4.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4276 -123.9070 -149.4575 0.5274 -2.1677 -1.5535

JOB |

Energies

Energy Value Units
SCF Done: -1053.74921928 Eh
Zero-point correction 0.365669 Eh
Thermal correction to Energy 0.386254 Eh
Thermal correction to Enthalpy 0.387198 Eh
Thermal correction to Gibbs Free Energy 0.314112 Eh
Sum of electronic and zero-point Energies -1053.383550 Eh
Sum of electronic and thermal Energies -1053.362965 Eh
Sum of electronic and thermal Enthalpies -1053.362021 Eh
Sum of electronic and thermal Free Energies -1053.435108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0661 1.6464 -4.1030 4.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7728 -123.6276 -149.4286 0.0590 2.8365 0.1576

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