GENERAL INFO

Title: 000051615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1127.88703871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4342 -0.6067 0.6514 0.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7221 -122.7747 -132.3799 1.6669 -2.9117 11.8794

JOB |

Energies

Energy Value Units
SCF Done: -1127.88709707 Eh
Zero-point correction 0.358561 Eh
Thermal correction to Energy 0.382340 Eh
Thermal correction to Enthalpy 0.383284 Eh
Thermal correction to Gibbs Free Energy 0.304995 Eh
Sum of electronic and zero-point Energies -1127.528536 Eh
Sum of electronic and thermal Energies -1127.504757 Eh
Sum of electronic and thermal Enthalpies -1127.503813 Eh
Sum of electronic and thermal Free Energies -1127.582102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4171 0.6521 0.6182 0.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8984 -124.2929 -130.7109 1.8356 2.5892 -12.3399

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