GENERAL INFO

Title: 000039210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: -1154.29746395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 -0.0937 0.8818 0.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4892 -150.0331 -160.6405 -8.0542 -4.6681 0.3069

JOB |

Energies

Energy Value Units
SCF Done: -1154.29744570 Eh
Zero-point correction 0.519358 Eh
Thermal correction to Energy 0.546940 Eh
Thermal correction to Enthalpy 0.547884 Eh
Thermal correction to Gibbs Free Energy 0.457276 Eh
Sum of electronic and zero-point Energies -1153.778087 Eh
Sum of electronic and thermal Energies -1153.750506 Eh
Sum of electronic and thermal Enthalpies -1153.749562 Eh
Sum of electronic and thermal Free Energies -1153.840169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 0.2278 0.8589 0.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1022 -150.6405 -160.2374 -7.0231 5.5965 -1.7412

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