GENERAL INFO

Title: 000150802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 3
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: -1010.84734727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 -4.3040 -0.8984 4.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0898 -151.0327 -128.4259 -8.2993 -7.2755 -2.3717

JOB |

Energies

Energy Value Units
SCF Done: -1010.84734378 Eh
Zero-point correction 0.348263 Eh
Thermal correction to Energy 0.369887 Eh
Thermal correction to Enthalpy 0.370832 Eh
Thermal correction to Gibbs Free Energy 0.296725 Eh
Sum of electronic and zero-point Energies -1010.499080 Eh
Sum of electronic and thermal Energies -1010.477456 Eh
Sum of electronic and thermal Enthalpies -1010.476512 Eh
Sum of electronic and thermal Free Energies -1010.550618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1741 -4.3801 0.3799 4.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8693 -150.7898 -129.8420 10.6205 -1.0378 1.5948

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