GENERAL INFO

Title: 000288062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H23N5O4
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: -1615.24585920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1819 -1.7894 -5.5000 11.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7890 -165.7355 -212.1112 15.9270 -12.1365 -4.2708

JOB |

Energies

Energy Value Units
SCF Done: -1615.24584578 Eh
Zero-point correction 0.446638 Eh
Thermal correction to Energy 0.480164 Eh
Thermal correction to Enthalpy 0.481108 Eh
Thermal correction to Gibbs Free Energy 0.377347 Eh
Sum of electronic and zero-point Energies -1614.799208 Eh
Sum of electronic and thermal Energies -1614.765682 Eh
Sum of electronic and thermal Enthalpies -1614.764737 Eh
Sum of electronic and thermal Free Energies -1614.868499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2671 0.6560 -5.5918 11.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2221 -168.4879 -213.8242 13.4819 13.7685 1.8318

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