GENERAL INFO

Title: 000016518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12365
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: -803.113913065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4192 4.9867 1.7423 5.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6638 -105.1165 -108.3328 -3.7467 -5.8308 4.4570

JOB |

Energies

Energy Value Units
SCF Done: -803.113899323 Eh
Zero-point correction 0.293876 Eh
Thermal correction to Energy 0.312104 Eh
Thermal correction to Enthalpy 0.313049 Eh
Thermal correction to Gibbs Free Energy 0.244349 Eh
Sum of electronic and zero-point Energies -802.820024 Eh
Sum of electronic and thermal Energies -802.801795 Eh
Sum of electronic and thermal Enthalpies -802.800851 Eh
Sum of electronic and thermal Free Energies -802.869550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4233 5.2447 0.6256 5.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6029 -103.5415 -111.3118 6.5550 -3.7350 -2.1141

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