GENERAL INFO

Title: 000005596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: -1249.21275237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2170 0.2349 -0.7311 17.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3243 -154.2003 -149.8706 -5.6159 -4.2884 3.6734

JOB |

Energies

Energy Value Units
SCF Done: -1249.21265626 Eh
Zero-point correction 0.499837 Eh
Thermal correction to Energy 0.525378 Eh
Thermal correction to Enthalpy 0.526322 Eh
Thermal correction to Gibbs Free Energy 0.441323 Eh
Sum of electronic and zero-point Energies -1248.712819 Eh
Sum of electronic and thermal Energies -1248.687278 Eh
Sum of electronic and thermal Enthalpies -1248.686334 Eh
Sum of electronic and thermal Free Energies -1248.771334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4479 -0.5597 1.2324 16.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1548 -151.8935 -152.4759 3.1644 -0.7078 -4.1225

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