GENERAL INFO

Title: 000266007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22N2O3
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: -1375.39833306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 1.1583 -3.5014 4.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3984 -176.8462 -187.3585 3.6369 13.6864 0.9369

JOB |

Energies

Energy Value Units
SCF Done: -1375.39832436 Eh
Zero-point correction 0.420257 Eh
Thermal correction to Energy 0.446844 Eh
Thermal correction to Enthalpy 0.447789 Eh
Thermal correction to Gibbs Free Energy 0.357036 Eh
Sum of electronic and zero-point Energies -1374.978067 Eh
Sum of electronic and thermal Energies -1374.951480 Eh
Sum of electronic and thermal Enthalpies -1374.950536 Eh
Sum of electronic and thermal Free Energies -1375.041288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1828 0.9045 -3.5492 4.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4107 -176.9261 -187.2309 3.8803 13.5788 -0.2019

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