GENERAL INFO

Title: 000158349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1313.48827011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6476 3.2010 -0.3101 10.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8301 -152.6104 -176.9979 9.0518 -7.8249 0.1622

JOB |

Energies

Energy Value Units
SCF Done: -1313.48817693 Eh
Zero-point correction 0.381915 Eh
Thermal correction to Energy 0.408187 Eh
Thermal correction to Enthalpy 0.409131 Eh
Thermal correction to Gibbs Free Energy 0.322020 Eh
Sum of electronic and zero-point Energies -1313.106262 Eh
Sum of electronic and thermal Energies -1313.079990 Eh
Sum of electronic and thermal Enthalpies -1313.079046 Eh
Sum of electronic and thermal Free Energies -1313.166157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6916 -2.8363 1.2082 10.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8251 -157.5416 -172.7123 10.7488 3.3850 -9.4594

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