GENERAL INFO

Title: 000160488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102087
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: -803.163129936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1573 -7.8712 -1.9666 8.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2708 -97.9345 -115.5399 -35.3807 -8.1115 -1.7884

JOB |

Energies

Energy Value Units
SCF Done: -803.163133127 Eh
Zero-point correction 0.297599 Eh
Thermal correction to Energy 0.314833 Eh
Thermal correction to Enthalpy 0.315778 Eh
Thermal correction to Gibbs Free Energy 0.251064 Eh
Sum of electronic and zero-point Energies -802.865534 Eh
Sum of electronic and thermal Energies -802.848300 Eh
Sum of electronic and thermal Enthalpies -802.847356 Eh
Sum of electronic and thermal Free Energies -802.912069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6073 7.9934 -0.8277 8.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6765 -103.8503 -114.6008 -34.4085 2.8484 4.0530

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