GENERAL INFO

Title: 000002507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 N 3 O 5
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: -1541.68414553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5716 2.4144 -1.5899 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4395 -194.6586 -202.9809 -10.2998 16.3308 7.0856

JOB |

Energies

Energy Value Units
SCF Done: -1541.68410732 Eh
Zero-point correction 0.412914 Eh
Thermal correction to Energy 0.442446 Eh
Thermal correction to Enthalpy 0.443390 Eh
Thermal correction to Gibbs Free Energy 0.348389 Eh
Sum of electronic and zero-point Energies -1541.271193 Eh
Sum of electronic and thermal Energies -1541.241661 Eh
Sum of electronic and thermal Enthalpies -1541.240717 Eh
Sum of electronic and thermal Free Energies -1541.335719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4851 2.2943 -1.8322 3.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1101 -192.6357 -204.1706 -9.7802 17.7096 5.4147

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