GENERAL INFO

Title: 000030328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -766.336353797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6143 -0.0411 -2.9406 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9165 -93.3395 -103.6510 9.0987 -2.0804 0.1984

JOB |

Energies

Energy Value Units
SCF Done: -766.336345068 Eh
Zero-point correction 0.310343 Eh
Thermal correction to Energy 0.329245 Eh
Thermal correction to Enthalpy 0.330189 Eh
Thermal correction to Gibbs Free Energy 0.261552 Eh
Sum of electronic and zero-point Energies -766.026002 Eh
Sum of electronic and thermal Energies -766.007100 Eh
Sum of electronic and thermal Enthalpies -766.006156 Eh
Sum of electronic and thermal Free Energies -766.074793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6041 0.0978 2.9482 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2727 -93.7472 -103.8090 -9.7522 1.8797 0.1054

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