GENERAL INFO

Title: 000207448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 3
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: -956.829798709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5776 1.5954 0.7431 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8313 -114.8374 -123.7330 0.2716 -2.8871 4.0114

JOB |

Energies

Energy Value Units
SCF Done: -956.829798235 Eh
Zero-point correction 0.354999 Eh
Thermal correction to Energy 0.376928 Eh
Thermal correction to Enthalpy 0.377872 Eh
Thermal correction to Gibbs Free Energy 0.300622 Eh
Sum of electronic and zero-point Energies -956.474799 Eh
Sum of electronic and thermal Energies -956.452870 Eh
Sum of electronic and thermal Enthalpies -956.451926 Eh
Sum of electronic and thermal Free Energies -956.529176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6042 -1.5704 0.7025 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5412 -114.7278 -123.6990 0.6712 2.8023 -4.0008

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