GENERAL INFO

Title: 000033999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1286.85319574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3223 1.4232 -1.1993 1.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3252 -165.6791 -171.4026 4.1853 4.5971 -2.3995

JOB |

Energies

Energy Value Units
SCF Done: -1286.85316532 Eh
Zero-point correction 0.485272 Eh
Thermal correction to Energy 0.514050 Eh
Thermal correction to Enthalpy 0.514995 Eh
Thermal correction to Gibbs Free Energy 0.422424 Eh
Sum of electronic and zero-point Energies -1286.367893 Eh
Sum of electronic and thermal Energies -1286.339115 Eh
Sum of electronic and thermal Enthalpies -1286.338171 Eh
Sum of electronic and thermal Free Energies -1286.430741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 0.9935 1.5418 1.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7370 -170.4429 -165.5883 -6.2032 3.6984 1.2110

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