GENERAL INFO

Title: 000276101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O2
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: -1011.91572040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5354 -3.1897 -4.4129 5.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0183 -126.8227 -135.3584 -20.9988 4.8678 6.2509

JOB |

Energies

Energy Value Units
SCF Done: -1011.91577248 Eh
Zero-point correction 0.360367 Eh
Thermal correction to Energy 0.381776 Eh
Thermal correction to Enthalpy 0.382720 Eh
Thermal correction to Gibbs Free Energy 0.307555 Eh
Sum of electronic and zero-point Energies -1011.555405 Eh
Sum of electronic and thermal Energies -1011.533996 Eh
Sum of electronic and thermal Enthalpies -1011.533052 Eh
Sum of electronic and thermal Free Energies -1011.608217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9304 -4.9330 -1.9871 5.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3473 -126.0573 -139.2159 -15.6240 15.1112 0.1003

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