GENERAL INFO

Title: 000058941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1203.50227468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9066 8.9681 -1.6585 9.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7931 -173.9456 -160.1355 -7.0014 6.0791 19.7340

JOB |

Energies

Energy Value Units
SCF Done: -1203.50219958 Eh
Zero-point correction 0.422255 Eh
Thermal correction to Energy 0.448811 Eh
Thermal correction to Enthalpy 0.449755 Eh
Thermal correction to Gibbs Free Energy 0.358461 Eh
Sum of electronic and zero-point Energies -1203.079945 Eh
Sum of electronic and thermal Energies -1203.053388 Eh
Sum of electronic and thermal Enthalpies -1203.052444 Eh
Sum of electronic and thermal Free Energies -1203.143738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7353 -8.0228 0.1586 9.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2407 -184.4100 -152.9930 -4.8822 -0.8086 15.5188

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