GENERAL INFO

Title: 000085169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1011.93361194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7733 -3.8803 -1.2082 4.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7008 -138.3438 -135.1931 -12.4964 2.9849 12.3776

JOB |

Energies

Energy Value Units
SCF Done: -1011.93361065 Eh
Zero-point correction 0.359295 Eh
Thermal correction to Energy 0.381402 Eh
Thermal correction to Enthalpy 0.382346 Eh
Thermal correction to Gibbs Free Energy 0.303785 Eh
Sum of electronic and zero-point Energies -1011.574315 Eh
Sum of electronic and thermal Energies -1011.552209 Eh
Sum of electronic and thermal Enthalpies -1011.551264 Eh
Sum of electronic and thermal Free Energies -1011.629826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 -3.9627 0.8926 4.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8048 -135.4270 -136.1646 13.2740 4.5030 -11.5004

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