GENERAL INFO

Title: 000021924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14057
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: -1009.51001919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4619 -0.5410 -1.5107 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5106 -128.0200 -135.5937 -12.9664 -6.6054 2.0185

JOB |

Energies

Energy Value Units
SCF Done: -1009.50998158 Eh
Zero-point correction 0.313966 Eh
Thermal correction to Energy 0.334257 Eh
Thermal correction to Enthalpy 0.335201 Eh
Thermal correction to Gibbs Free Energy 0.263288 Eh
Sum of electronic and zero-point Energies -1009.196016 Eh
Sum of electronic and thermal Energies -1009.175725 Eh
Sum of electronic and thermal Enthalpies -1009.174781 Eh
Sum of electronic and thermal Free Energies -1009.246694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 1.2646 -1.1084 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3824 -127.4709 -135.2334 -14.8752 0.6046 1.8224

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