GENERAL INFO

Title: 000055881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 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: -1086.80302274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8927 -0.5459 1.2057 2.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9542 -141.4472 -147.3184 -11.4459 7.6551 -5.1222

JOB |

Energies

Energy Value Units
SCF Done: -1086.80302306 Eh
Zero-point correction 0.346701 Eh
Thermal correction to Energy 0.369278 Eh
Thermal correction to Enthalpy 0.370222 Eh
Thermal correction to Gibbs Free Energy 0.292531 Eh
Sum of electronic and zero-point Energies -1086.456323 Eh
Sum of electronic and thermal Energies -1086.433745 Eh
Sum of electronic and thermal Enthalpies -1086.432801 Eh
Sum of electronic and thermal Free Energies -1086.510492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8591 1.2037 -0.6551 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8761 -138.0871 -149.9457 14.4913 0.1929 1.1003

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