GENERAL INFO

Title: 000169735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 1 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: -1322.59926986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0828 0.1920 -5.7799 7.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2666 -164.7401 -198.1851 1.4593 -19.4460 8.3428

JOB |

Energies

Energy Value Units
SCF Done: -1322.59925536 Eh
Zero-point correction 0.451080 Eh
Thermal correction to Energy 0.477225 Eh
Thermal correction to Enthalpy 0.478169 Eh
Thermal correction to Gibbs Free Energy 0.393103 Eh
Sum of electronic and zero-point Energies -1322.148176 Eh
Sum of electronic and thermal Energies -1322.122030 Eh
Sum of electronic and thermal Enthalpies -1322.121086 Eh
Sum of electronic and thermal Free Energies -1322.206153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1626 -0.4510 -5.7079 7.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0704 -165.6988 -195.8848 3.1035 20.6993 -9.8764

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