GENERAL INFO

Title: 000202282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1021.20984961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 1.3409 0.3421 1.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5925 -144.5624 -146.8094 6.9235 1.9116 -2.4278

JOB |

Energies

Energy Value Units
SCF Done: -1021.20996115 Eh
Zero-point correction 0.441463 Eh
Thermal correction to Energy 0.464021 Eh
Thermal correction to Enthalpy 0.464966 Eh
Thermal correction to Gibbs Free Energy 0.390154 Eh
Sum of electronic and zero-point Energies -1020.768498 Eh
Sum of electronic and thermal Energies -1020.745940 Eh
Sum of electronic and thermal Enthalpies -1020.744996 Eh
Sum of electronic and thermal Free Energies -1020.819807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2049 1.2953 0.4689 1.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1178 -143.7399 -147.3427 7.1205 2.3819 -2.2510

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