GENERAL INFO

Title: 000279425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2
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: -955.448718435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7833 0.7222 -2.3772 3.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1127 -112.4143 -131.4702 -0.0687 5.3601 -4.0461

JOB |

Energies

Energy Value Units
SCF Done: -955.448686443 Eh
Zero-point correction 0.320698 Eh
Thermal correction to Energy 0.340223 Eh
Thermal correction to Enthalpy 0.341167 Eh
Thermal correction to Gibbs Free Energy 0.270802 Eh
Sum of electronic and zero-point Energies -955.127989 Eh
Sum of electronic and thermal Energies -955.108464 Eh
Sum of electronic and thermal Enthalpies -955.107520 Eh
Sum of electronic and thermal Free Energies -955.177885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8460 1.3108 -2.0247 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7761 -111.4552 -133.0438 -0.7446 3.6068 0.5635

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