GENERAL INFO

Title: 000085204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 6 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: -1555.05117063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2784 -1.1839 -2.1014 10.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.4265 -199.8980 -199.7942 -21.4572 -4.4127 -14.8084

JOB |

Energies

Energy Value Units
SCF Done: -1555.05120031 Eh
Zero-point correction 0.425675 Eh
Thermal correction to Energy 0.456455 Eh
Thermal correction to Enthalpy 0.457399 Eh
Thermal correction to Gibbs Free Energy 0.356593 Eh
Sum of electronic and zero-point Energies -1554.625526 Eh
Sum of electronic and thermal Energies -1554.594745 Eh
Sum of electronic and thermal Enthalpies -1554.593801 Eh
Sum of electronic and thermal Free Energies -1554.694607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2998 -2.1464 -0.8695 10.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.2287 -215.3098 -186.0354 -19.6345 16.7477 1.8245

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