GENERAL INFO

Title: 000063542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 3 O 3
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: -1431.92661739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 -1.4442 -0.9365 2.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1927 -180.6670 -195.9762 5.3023 -6.6921 1.5236

JOB |

Energies

Energy Value Units
SCF Done: -1431.92653653 Eh
Zero-point correction 0.456380 Eh
Thermal correction to Energy 0.486344 Eh
Thermal correction to Enthalpy 0.487288 Eh
Thermal correction to Gibbs Free Energy 0.393699 Eh
Sum of electronic and zero-point Energies -1431.470157 Eh
Sum of electronic and thermal Energies -1431.440192 Eh
Sum of electronic and thermal Enthalpies -1431.439248 Eh
Sum of electronic and thermal Free Energies -1431.532838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1928 -0.9572 1.4120 2.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7458 -184.4488 -193.2966 -5.1380 -3.4772 -6.3098

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