GENERAL INFO

Title: 000255231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.621534041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1279 -2.1600 2.3380 6.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4780 -127.9057 -132.4226 -4.5006 24.0837 -1.8303

JOB |

Energies

Energy Value Units
SCF Done: -956.621556905 Eh
Zero-point correction 0.342377 Eh
Thermal correction to Energy 0.362908 Eh
Thermal correction to Enthalpy 0.363852 Eh
Thermal correction to Gibbs Free Energy 0.292004 Eh
Sum of electronic and zero-point Energies -956.279180 Eh
Sum of electronic and thermal Energies -956.258649 Eh
Sum of electronic and thermal Enthalpies -956.257705 Eh
Sum of electronic and thermal Free Energies -956.329553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0824 0.0035 3.2555 6.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3588 -131.4351 -129.2964 13.4306 20.1137 -1.7783

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