GENERAL INFO

Title: 000178751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1 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: -1097.79121546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 4.3805 0.8084 4.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2073 -157.1863 -146.7785 9.1851 -1.1119 2.9588

JOB |

Energies

Energy Value Units
SCF Done: -1097.79112744 Eh
Zero-point correction 0.479553 Eh
Thermal correction to Energy 0.504535 Eh
Thermal correction to Enthalpy 0.505479 Eh
Thermal correction to Gibbs Free Energy 0.424154 Eh
Sum of electronic and zero-point Energies -1097.311574 Eh
Sum of electronic and thermal Energies -1097.286592 Eh
Sum of electronic and thermal Enthalpies -1097.285648 Eh
Sum of electronic and thermal Free Energies -1097.366973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 -3.6247 -2.5915 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3944 -158.3143 -146.3564 -7.6570 -4.2778 -2.1718

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