GENERAL INFO

Title: 000088961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 4 O 2
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: -1374.03153510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6773 -1.2146 0.3168 2.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1983 -178.9608 -191.6534 2.3002 -1.5064 -1.0817

JOB |

Energies

Energy Value Units
SCF Done: -1374.03157575 Eh
Zero-point correction 0.468612 Eh
Thermal correction to Energy 0.496025 Eh
Thermal correction to Enthalpy 0.496969 Eh
Thermal correction to Gibbs Free Energy 0.406423 Eh
Sum of electronic and zero-point Energies -1373.562964 Eh
Sum of electronic and thermal Energies -1373.535551 Eh
Sum of electronic and thermal Enthalpies -1373.534607 Eh
Sum of electronic and thermal Free Energies -1373.625153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6495 1.2991 -0.1974 2.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0030 -179.5540 -190.8820 2.8219 0.2549 -3.3398

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