GENERAL INFO

Title: 000044498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 5
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: -1184.36488767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 -4.7010 -2.2571 5.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6815 -140.9223 -149.2984 -5.8597 12.8106 8.5129

JOB |

Energies

Energy Value Units
SCF Done: -1184.36486883 Eh
Zero-point correction 0.396259 Eh
Thermal correction to Energy 0.422416 Eh
Thermal correction to Enthalpy 0.423360 Eh
Thermal correction to Gibbs Free Energy 0.338718 Eh
Sum of electronic and zero-point Energies -1183.968610 Eh
Sum of electronic and thermal Energies -1183.942453 Eh
Sum of electronic and thermal Enthalpies -1183.941509 Eh
Sum of electronic and thermal Free Energies -1184.026151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2440 -4.7479 2.1501 5.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8180 -141.3063 -150.5916 5.3162 12.3955 -8.2889

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