GENERAL INFO

Title: 000118617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 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: -1204.08906965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1801 -1.9607 0.5021 7.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0321 -156.8437 -155.9178 -5.4179 2.2936 0.6258

JOB |

Energies

Energy Value Units
SCF Done: -1204.08912097 Eh
Zero-point correction 0.371936 Eh
Thermal correction to Energy 0.396645 Eh
Thermal correction to Enthalpy 0.397590 Eh
Thermal correction to Gibbs Free Energy 0.315036 Eh
Sum of electronic and zero-point Energies -1203.717185 Eh
Sum of electronic and thermal Energies -1203.692475 Eh
Sum of electronic and thermal Enthalpies -1203.691531 Eh
Sum of electronic and thermal Free Energies -1203.774085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1495 -2.1228 0.1695 7.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6609 -157.0330 -155.6755 -5.2901 1.8106 0.2185

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