GENERAL INFO

Title: 000121201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -973.800145143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4608 -2.0714 -1.0958 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8694 -127.9976 -131.7913 -1.4149 -4.7939 3.8686

JOB |

Energies

Energy Value Units
SCF Done: -973.800150576 Eh
Zero-point correction 0.349970 Eh
Thermal correction to Energy 0.371560 Eh
Thermal correction to Enthalpy 0.372505 Eh
Thermal correction to Gibbs Free Energy 0.297458 Eh
Sum of electronic and zero-point Energies -973.450181 Eh
Sum of electronic and thermal Energies -973.428590 Eh
Sum of electronic and thermal Enthalpies -973.427646 Eh
Sum of electronic and thermal Free Energies -973.502693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7035 1.0662 -1.4628 5.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4365 -130.6625 -128.3361 0.3388 4.2311 -4.9444

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