GENERAL INFO

Title: 000134065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 7 O 4
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: -1534.35955950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7327 -10.4282 -0.2393 10.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4552 -227.1819 -185.3439 18.3004 -2.7561 0.1158

JOB |

Energies

Energy Value Units
SCF Done: -1534.35953707 Eh
Zero-point correction 0.434452 Eh
Thermal correction to Energy 0.464285 Eh
Thermal correction to Enthalpy 0.465229 Eh
Thermal correction to Gibbs Free Energy 0.370823 Eh
Sum of electronic and zero-point Energies -1533.925085 Eh
Sum of electronic and thermal Energies -1533.895252 Eh
Sum of electronic and thermal Enthalpies -1533.894308 Eh
Sum of electronic and thermal Free Energies -1533.988714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9396 -10.3235 1.0251 10.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8550 -228.9711 -186.1805 13.0344 -3.9951 6.1207

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