GENERAL INFO

Title: 000135680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -974.823081092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4642 2.4097 0.3508 5.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2449 -121.5805 -138.4961 9.7294 3.4986 -8.1611

JOB |

Energies

Energy Value Units
SCF Done: -974.823074812 Eh
Zero-point correction 0.359393 Eh
Thermal correction to Energy 0.380527 Eh
Thermal correction to Enthalpy 0.381471 Eh
Thermal correction to Gibbs Free Energy 0.307127 Eh
Sum of electronic and zero-point Energies -974.463682 Eh
Sum of electronic and thermal Energies -974.442548 Eh
Sum of electronic and thermal Enthalpies -974.441603 Eh
Sum of electronic and thermal Free Energies -974.515948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2899 -2.3741 1.4713 5.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2858 -119.2556 -141.6202 7.9088 -2.2380 3.5014

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