GENERAL INFO

Title: 000209744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 2
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: -803.191473114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0768 -2.7641 -0.7150 3.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2925 -100.3517 -114.1774 2.3812 8.4782 3.2492

JOB |

Energies

Energy Value Units
SCF Done: -803.191454500 Eh
Zero-point correction 0.296183 Eh
Thermal correction to Energy 0.314301 Eh
Thermal correction to Enthalpy 0.315245 Eh
Thermal correction to Gibbs Free Energy 0.246831 Eh
Sum of electronic and zero-point Energies -802.895272 Eh
Sum of electronic and thermal Energies -802.877154 Eh
Sum of electronic and thermal Enthalpies -802.876210 Eh
Sum of electronic and thermal Free Energies -802.944623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1397 -2.4608 1.3993 3.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0165 -102.8010 -111.6818 1.1431 8.5850 -5.9792

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