GENERAL INFO

Title: 000238486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26N2O
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: -1227.53266106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1543 -1.9440 -2.1331 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5411 -165.1616 -163.1557 -12.6065 -0.0774 4.7189

JOB |

Energies

Energy Value Units
SCF Done: -1227.53257782 Eh
Zero-point correction 0.456172 Eh
Thermal correction to Energy 0.482159 Eh
Thermal correction to Enthalpy 0.483103 Eh
Thermal correction to Gibbs Free Energy 0.398620 Eh
Sum of electronic and zero-point Energies -1227.076406 Eh
Sum of electronic and thermal Energies -1227.050419 Eh
Sum of electronic and thermal Enthalpies -1227.049475 Eh
Sum of electronic and thermal Free Energies -1227.133958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9277 2.7196 -1.5225 4.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2951 -164.4847 -165.8114 -11.3078 -2.7506 -4.9292

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