GENERAL INFO

Title: 000047971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 4
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: -937.370720323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 -0.5285 -1.9888 2.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8028 -109.0039 -125.6081 -3.5846 -1.7810 -6.3902

JOB |

Energies

Energy Value Units
SCF Done: -937.370653961 Eh
Zero-point correction 0.317054 Eh
Thermal correction to Energy 0.334709 Eh
Thermal correction to Enthalpy 0.335653 Eh
Thermal correction to Gibbs Free Energy 0.269427 Eh
Sum of electronic and zero-point Energies -937.053600 Eh
Sum of electronic and thermal Energies -937.035945 Eh
Sum of electronic and thermal Enthalpies -937.035001 Eh
Sum of electronic and thermal Free Energies -937.101227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 -0.1349 -2.0493 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7053 -106.9096 -127.7257 -2.9213 2.6409 -0.1325

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