GENERAL INFO

Title: 000058729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1247.98851675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2444 5.4069 -1.9169 16.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7897 -124.0277 -148.5816 -18.6759 -1.6957 0.4166

JOB |

Energies

Energy Value Units
SCF Done: -1247.98846298 Eh
Zero-point correction 0.471768 Eh
Thermal correction to Energy 0.499105 Eh
Thermal correction to Enthalpy 0.500049 Eh
Thermal correction to Gibbs Free Energy 0.410369 Eh
Sum of electronic and zero-point Energies -1247.516695 Eh
Sum of electronic and thermal Energies -1247.489358 Eh
Sum of electronic and thermal Enthalpies -1247.488414 Eh
Sum of electronic and thermal Free Energies -1247.578094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2685 -5.1187 3.2281 15.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2657 -124.2420 -148.1149 17.2085 -2.2663 -2.7697

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