GENERAL INFO

Title: 000214402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.248097590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0840 2.0556 0.3709 2.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1753 -116.7717 -124.1803 3.2443 4.9125 -7.2509

JOB |

Energies

Energy Value Units
SCF Done: -880.248128468 Eh
Zero-point correction 0.315272 Eh
Thermal correction to Energy 0.334088 Eh
Thermal correction to Enthalpy 0.335033 Eh
Thermal correction to Gibbs Free Energy 0.265514 Eh
Sum of electronic and zero-point Energies -879.932856 Eh
Sum of electronic and thermal Energies -879.914040 Eh
Sum of electronic and thermal Enthalpies -879.913096 Eh
Sum of electronic and thermal Free Energies -879.982614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3767 1.8903 -0.8087 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5510 -114.1419 -127.3431 0.1514 3.4205 5.4490

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