GENERAL INFO

Title: 000113956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.93985561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 -0.6572 -0.3267 0.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5743 -156.6259 -161.1194 23.4971 -28.3224 10.2401

JOB |

Energies

Energy Value Units
SCF Done: -1190.93981076 Eh
Zero-point correction 0.490242 Eh
Thermal correction to Energy 0.516986 Eh
Thermal correction to Enthalpy 0.517930 Eh
Thermal correction to Gibbs Free Energy 0.429156 Eh
Sum of electronic and zero-point Energies -1190.449569 Eh
Sum of electronic and thermal Energies -1190.422825 Eh
Sum of electronic and thermal Enthalpies -1190.421881 Eh
Sum of electronic and thermal Free Energies -1190.510655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2273 0.7217 0.3320 0.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6742 -168.3464 -160.4276 -29.3288 25.1414 15.6367

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