GENERAL INFO

Title: 000071133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -977.851041720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3212 -0.6719 -0.4393 0.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7554 -115.4950 -134.1595 7.3050 4.8874 4.8770

JOB |

Energies

Energy Value Units
SCF Done: -977.851014977 Eh
Zero-point correction 0.365203 Eh
Thermal correction to Energy 0.385890 Eh
Thermal correction to Enthalpy 0.386834 Eh
Thermal correction to Gibbs Free Energy 0.313298 Eh
Sum of electronic and zero-point Energies -977.485812 Eh
Sum of electronic and thermal Energies -977.465125 Eh
Sum of electronic and thermal Enthalpies -977.464181 Eh
Sum of electronic and thermal Free Energies -977.537717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3496 -0.6530 -0.4463 0.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2784 -115.0308 -134.0938 6.6411 4.6279 5.2097

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