GENERAL INFO

Title: 000052032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 1 O 2
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: -1020.60280567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.8483 -0.2380 -0.1157 17.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5316 -121.2728 -127.6762 2.9125 -1.7344 -0.6771

JOB |

Energies

Energy Value Units
SCF Done: -1020.60268311 Eh
Zero-point correction 0.445681 Eh
Thermal correction to Energy 0.468840 Eh
Thermal correction to Enthalpy 0.469784 Eh
Thermal correction to Gibbs Free Energy 0.392353 Eh
Sum of electronic and zero-point Energies -1020.157002 Eh
Sum of electronic and thermal Energies -1020.133843 Eh
Sum of electronic and thermal Enthalpies -1020.132899 Eh
Sum of electronic and thermal Free Energies -1020.210330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7824 -0.6167 -0.5455 16.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9875 -121.4103 -127.6443 1.1476 -3.2974 -0.0837

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