GENERAL INFO

Title: 000127377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67645
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: -977.925178680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6083 -2.8658 3.0656 7.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7452 -121.6154 -138.3006 3.7005 -0.6685 8.4801

JOB |

Energies

Energy Value Units
SCF Done: -977.925197273 Eh
Zero-point correction 0.369147 Eh
Thermal correction to Energy 0.389001 Eh
Thermal correction to Enthalpy 0.389945 Eh
Thermal correction to Gibbs Free Energy 0.323115 Eh
Sum of electronic and zero-point Energies -977.556051 Eh
Sum of electronic and thermal Energies -977.536197 Eh
Sum of electronic and thermal Enthalpies -977.535252 Eh
Sum of electronic and thermal Free Energies -977.602082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6401 2.7069 -3.1511 7.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2901 -121.4487 -139.0957 -3.7396 0.0021 8.3715

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