GENERAL INFO

Title: 000023781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -946.675518743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5723 2.1335 0.0575 14.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3172 -111.7487 -126.1850 -15.4621 -1.6886 5.6116

JOB |

Energies

Energy Value Units
SCF Done: -946.675553562 Eh
Zero-point correction 0.463681 Eh
Thermal correction to Energy 0.487372 Eh
Thermal correction to Enthalpy 0.488316 Eh
Thermal correction to Gibbs Free Energy 0.409381 Eh
Sum of electronic and zero-point Energies -946.211872 Eh
Sum of electronic and thermal Energies -946.188181 Eh
Sum of electronic and thermal Enthalpies -946.187237 Eh
Sum of electronic and thermal Free Energies -946.266172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9000 -2.4603 0.2455 13.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5148 -116.0837 -126.8963 -1.2797 -2.0285 -4.0909

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