GENERAL INFO

Title: 000246962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.36230243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9002 -4.4332 -0.3639 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0978 -139.4560 -141.5545 9.1611 4.6728 -16.6520

JOB |

Energies

Energy Value Units
SCF Done: -1074.36215009 Eh
Zero-point correction 0.426190 Eh
Thermal correction to Energy 0.449153 Eh
Thermal correction to Enthalpy 0.450097 Eh
Thermal correction to Gibbs Free Energy 0.371568 Eh
Sum of electronic and zero-point Energies -1073.935960 Eh
Sum of electronic and thermal Energies -1073.912997 Eh
Sum of electronic and thermal Enthalpies -1073.912053 Eh
Sum of electronic and thermal Free Energies -1073.990583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4438 2.8080 -2.9070 5.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1919 -124.8015 -152.1550 3.9818 -10.3051 -3.0920

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