GENERAL INFO

Title: 000037461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25559
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: -1099.73578822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2185 -1.0493 -1.0978 1.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6687 -153.1565 -164.8557 7.7680 -0.8109 -4.4960

JOB |

Energies

Energy Value Units
SCF Done: -1099.73578589 Eh
Zero-point correction 0.498659 Eh
Thermal correction to Energy 0.522584 Eh
Thermal correction to Enthalpy 0.523529 Eh
Thermal correction to Gibbs Free Energy 0.447283 Eh
Sum of electronic and zero-point Energies -1099.237126 Eh
Sum of electronic and thermal Energies -1099.213202 Eh
Sum of electronic and thermal Enthalpies -1099.212257 Eh
Sum of electronic and thermal Free Energies -1099.288502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2287 -1.0487 1.0870 1.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0638 -153.4198 -164.7990 -7.4415 -1.1798 4.6444

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