GENERAL INFO

Title: 000027473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1009.37853587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3540 0.3095 0.5527 6.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3502 -126.3353 -132.0902 15.1111 3.2818 1.5419

JOB |

Energies

Energy Value Units
SCF Done: -1009.37855239 Eh
Zero-point correction 0.311059 Eh
Thermal correction to Energy 0.330986 Eh
Thermal correction to Enthalpy 0.331930 Eh
Thermal correction to Gibbs Free Energy 0.260793 Eh
Sum of electronic and zero-point Energies -1009.067493 Eh
Sum of electronic and thermal Energies -1009.047567 Eh
Sum of electronic and thermal Enthalpies -1009.046623 Eh
Sum of electronic and thermal Free Energies -1009.117760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3550 0.1515 0.6082 6.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5307 -125.2082 -132.3513 14.1757 2.4069 0.8901

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