GENERAL INFO

Title: 000060374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 1
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: -766.078358991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 -0.4176 0.9447 1.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6035 -78.6222 -113.1025 0.2071 -4.9899 -0.4324

JOB |

Energies

Energy Value Units
SCF Done: -766.078365736 Eh
Zero-point correction 0.299766 Eh
Thermal correction to Energy 0.316134 Eh
Thermal correction to Enthalpy 0.317078 Eh
Thermal correction to Gibbs Free Energy 0.255439 Eh
Sum of electronic and zero-point Energies -765.778600 Eh
Sum of electronic and thermal Energies -765.762232 Eh
Sum of electronic and thermal Enthalpies -765.761288 Eh
Sum of electronic and thermal Free Energies -765.822927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3855 0.3703 0.8842 1.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1493 -78.6544 -113.3901 1.8632 4.6706 -0.7227

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