GENERAL INFO

Title: 000257613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31NO4
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: -1172.95165978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7982 2.4011 -4.7581 7.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7823 -158.3436 -160.3815 13.0707 -0.2185 -6.0790

JOB |

Energies

Energy Value Units
SCF Done: -1172.95164679 Eh
Zero-point correction 0.479993 Eh
Thermal correction to Energy 0.509059 Eh
Thermal correction to Enthalpy 0.510003 Eh
Thermal correction to Gibbs Free Energy 0.413300 Eh
Sum of electronic and zero-point Energies -1172.471654 Eh
Sum of electronic and thermal Energies -1172.442588 Eh
Sum of electronic and thermal Enthalpies -1172.441643 Eh
Sum of electronic and thermal Free Energies -1172.538347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7948 5.0047 -1.8410 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6681 -154.4057 -164.2270 9.3603 7.3142 -0.7459

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