GENERAL INFO

Title: 000045325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 3
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: -1172.71303653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6676 3.6028 0.0318 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7657 -170.8718 -156.3652 7.3278 -1.2886 2.2376

JOB |

Energies

Energy Value Units
SCF Done: -1172.71291575 Eh
Zero-point correction 0.470696 Eh
Thermal correction to Energy 0.496178 Eh
Thermal correction to Enthalpy 0.497122 Eh
Thermal correction to Gibbs Free Energy 0.410407 Eh
Sum of electronic and zero-point Energies -1172.242220 Eh
Sum of electronic and thermal Energies -1172.216738 Eh
Sum of electronic and thermal Enthalpies -1172.215793 Eh
Sum of electronic and thermal Free Energies -1172.302508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6480 -3.6034 0.1549 3.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4583 -170.8707 -156.6414 -8.5394 1.6958 3.0022

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