GENERAL INFO

Title: 000253915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.374220095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3309 3.5111 -5.2025 7.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8449 -126.9776 -131.8460 14.9546 -8.2261 13.0325

JOB |

Energies

Energy Value Units
SCF Done: -917.374160237 Eh
Zero-point correction 0.313984 Eh
Thermal correction to Energy 0.333322 Eh
Thermal correction to Enthalpy 0.334266 Eh
Thermal correction to Gibbs Free Energy 0.263381 Eh
Sum of electronic and zero-point Energies -917.060176 Eh
Sum of electronic and thermal Energies -917.040839 Eh
Sum of electronic and thermal Enthalpies -917.039895 Eh
Sum of electronic and thermal Free Energies -917.110780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6782 4.9153 4.3761 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8298 -132.5166 -121.8000 -13.8433 -1.6733 -10.5467

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