GENERAL INFO

Title: 000207691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -804.361310866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4446 1.2448 -3.8534 4.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5472 -97.3094 -116.5938 0.7643 -2.6107 0.3400

JOB |

Energies

Energy Value Units
SCF Done: -804.361331420 Eh
Zero-point correction 0.315419 Eh
Thermal correction to Energy 0.335626 Eh
Thermal correction to Enthalpy 0.336570 Eh
Thermal correction to Gibbs Free Energy 0.265150 Eh
Sum of electronic and zero-point Energies -804.045912 Eh
Sum of electronic and thermal Energies -804.025705 Eh
Sum of electronic and thermal Enthalpies -804.024761 Eh
Sum of electronic and thermal Free Energies -804.096181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1119 1.9984 3.6412 4.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1374 -97.7743 -117.1230 0.4691 -0.3414 -3.7784

Report data Creative Commons License
This HTML file Creative Commons License