GENERAL INFO

Title: 000271717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O2
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: -933.369516457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1421 3.8007 -3.9336 7.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9029 -116.3094 -119.6743 -13.8488 0.1875 5.7816

JOB |

Energies

Energy Value Units
SCF Done: -933.369487227 Eh
Zero-point correction 0.300833 Eh
Thermal correction to Energy 0.320803 Eh
Thermal correction to Enthalpy 0.321747 Eh
Thermal correction to Gibbs Free Energy 0.248823 Eh
Sum of electronic and zero-point Energies -933.068654 Eh
Sum of electronic and thermal Energies -933.048685 Eh
Sum of electronic and thermal Enthalpies -933.047741 Eh
Sum of electronic and thermal Free Energies -933.120664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7226 -3.9172 -2.8763 7.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9313 -114.9630 -117.4094 -13.1801 1.8223 -5.4771

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