GENERAL INFO

Title: 000015468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 1
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: -936.745183128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3847 -4.0031 -2.1161 4.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3765 -127.9363 -126.8536 -0.1633 -4.8715 -0.7671

JOB |

Energies

Energy Value Units
SCF Done: -936.745204617 Eh
Zero-point correction 0.353833 Eh
Thermal correction to Energy 0.373754 Eh
Thermal correction to Enthalpy 0.374698 Eh
Thermal correction to Gibbs Free Energy 0.304365 Eh
Sum of electronic and zero-point Energies -936.391371 Eh
Sum of electronic and thermal Energies -936.371451 Eh
Sum of electronic and thermal Enthalpies -936.370507 Eh
Sum of electronic and thermal Free Energies -936.440840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3660 3.5804 2.7750 4.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4308 -127.5018 -127.2116 -1.9812 4.7916 -1.5933

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