GENERAL INFO

Title: 000147798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 4 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: -1335.15682439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6921 -7.6747 -4.8966 9.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4505 -162.5308 -166.6147 8.9755 -13.3949 -4.4234

JOB |

Energies

Energy Value Units
SCF Done: -1335.15682846 Eh
Zero-point correction 0.463534 Eh
Thermal correction to Energy 0.494367 Eh
Thermal correction to Enthalpy 0.495311 Eh
Thermal correction to Gibbs Free Energy 0.398031 Eh
Sum of electronic and zero-point Energies -1334.693294 Eh
Sum of electronic and thermal Energies -1334.662462 Eh
Sum of electronic and thermal Enthalpies -1334.661517 Eh
Sum of electronic and thermal Free Energies -1334.758798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3566 7.6522 -4.9676 9.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5142 -162.6044 -166.6314 7.3412 14.6299 4.4293

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