GENERAL INFO

Title: 000208928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 7 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: -1155.70508607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7487 0.1099 0.0167 1.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0200 -149.2175 -146.9283 -1.7983 -9.2623 -0.0640

JOB |

Energies

Energy Value Units
SCF Done: -1155.70502948 Eh
Zero-point correction 0.391082 Eh
Thermal correction to Energy 0.413962 Eh
Thermal correction to Enthalpy 0.414906 Eh
Thermal correction to Gibbs Free Energy 0.335373 Eh
Sum of electronic and zero-point Energies -1155.313947 Eh
Sum of electronic and thermal Energies -1155.291068 Eh
Sum of electronic and thermal Enthalpies -1155.290124 Eh
Sum of electronic and thermal Free Energies -1155.369656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7473 0.1237 0.0121 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9290 -149.1633 -146.7825 -0.6380 -9.1164 -0.4663

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