GENERAL INFO

Title: 000178106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104794
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: -803.231807032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4982 0.5585 1.4556 2.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1065 -117.0502 -107.2363 -9.4995 1.9866 -4.7085

JOB |

Energies

Energy Value Units
SCF Done: -803.231798151 Eh
Zero-point correction 0.295998 Eh
Thermal correction to Energy 0.312651 Eh
Thermal correction to Enthalpy 0.313595 Eh
Thermal correction to Gibbs Free Energy 0.252649 Eh
Sum of electronic and zero-point Energies -802.935800 Eh
Sum of electronic and thermal Energies -802.919147 Eh
Sum of electronic and thermal Enthalpies -802.918203 Eh
Sum of electronic and thermal Free Energies -802.979149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4984 0.5511 -1.4580 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3744 -117.3970 -107.1824 9.3013 2.0487 4.4498

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