GENERAL INFO

Title: 000114217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 1 O 1
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: -1099.63514140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3351 -0.1150 -0.6996 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2356 -157.6254 -159.7361 11.3250 5.6479 2.7990

JOB |

Energies

Energy Value Units
SCF Done: -1099.63514270 Eh
Zero-point correction 0.500365 Eh
Thermal correction to Energy 0.523896 Eh
Thermal correction to Enthalpy 0.524840 Eh
Thermal correction to Gibbs Free Energy 0.447240 Eh
Sum of electronic and zero-point Energies -1099.134778 Eh
Sum of electronic and thermal Energies -1099.111247 Eh
Sum of electronic and thermal Enthalpies -1099.110303 Eh
Sum of electronic and thermal Free Energies -1099.187903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3417 -0.1084 -0.6881 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1586 -157.7657 -159.8558 11.3369 5.4626 2.6727

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