GENERAL INFO

Title: 000010090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -905.839067294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 1.6779 -1.7093 2.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2830 -123.8464 -138.8679 0.1252 5.6742 -0.5573

JOB |

Energies

Energy Value Units
SCF Done: -905.839049395 Eh
Zero-point correction 0.397104 Eh
Thermal correction to Energy 0.419399 Eh
Thermal correction to Enthalpy 0.420343 Eh
Thermal correction to Gibbs Free Energy 0.344711 Eh
Sum of electronic and zero-point Energies -905.441945 Eh
Sum of electronic and thermal Energies -905.419650 Eh
Sum of electronic and thermal Enthalpies -905.418706 Eh
Sum of electronic and thermal Free Energies -905.494339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9453 -1.5789 -1.7584 2.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9407 -124.3312 -138.3081 0.0734 -6.4904 1.1739

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