GENERAL INFO

Title: 000037882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1150.63333558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6618 0.0003 0.8834 1.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8156 -150.8380 -157.9086 3.5913 -5.0115 -3.7021

JOB |

Energies

Energy Value Units
SCF Done: -1150.63332472 Eh
Zero-point correction 0.449715 Eh
Thermal correction to Energy 0.476450 Eh
Thermal correction to Enthalpy 0.477394 Eh
Thermal correction to Gibbs Free Energy 0.388592 Eh
Sum of electronic and zero-point Energies -1150.183609 Eh
Sum of electronic and thermal Energies -1150.156875 Eh
Sum of electronic and thermal Enthalpies -1150.155931 Eh
Sum of electronic and thermal Free Energies -1150.244733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 -0.2851 -0.8497 1.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7198 -149.2271 -159.1615 -5.8280 -1.7299 0.5147

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