GENERAL INFO

Title: 000005715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 1 O 4
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: -1172.06438693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 -10.1540 -0.3403 10.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6139 -110.5807 -135.9465 -7.0098 -17.0224 1.9685

JOB |

Energies

Energy Value Units
SCF Done: -1172.06438618 Eh
Zero-point correction 0.473957 Eh
Thermal correction to Energy 0.502283 Eh
Thermal correction to Enthalpy 0.503227 Eh
Thermal correction to Gibbs Free Energy 0.409457 Eh
Sum of electronic and zero-point Energies -1171.590429 Eh
Sum of electronic and thermal Energies -1171.562103 Eh
Sum of electronic and thermal Enthalpies -1171.561159 Eh
Sum of electronic and thermal Free Energies -1171.654929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1988 10.0250 -0.6465 10.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6781 -111.0811 -135.8594 8.6636 16.4565 -0.6920

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