GENERAL INFO

Title: 000208321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -935.794654135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8556 2.1696 -0.6074 4.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7069 -121.4582 -121.9320 12.3095 -6.0493 4.2048

JOB |

Energies

Energy Value Units
SCF Done: -935.794647967 Eh
Zero-point correction 0.344767 Eh
Thermal correction to Energy 0.365952 Eh
Thermal correction to Enthalpy 0.366897 Eh
Thermal correction to Gibbs Free Energy 0.294645 Eh
Sum of electronic and zero-point Energies -935.449881 Eh
Sum of electronic and thermal Energies -935.428695 Eh
Sum of electronic and thermal Enthalpies -935.427751 Eh
Sum of electronic and thermal Free Energies -935.500003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8327 2.2904 -0.0890 4.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7352 -122.6747 -120.8366 -12.7216 -3.2528 -4.8037

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