GENERAL INFO

Title: 000226797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143712
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: -917.390052457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5418 -1.9381 5.8297 6.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2665 -118.3014 -125.2610 -9.8991 17.0700 -0.0593

JOB |

Energies

Energy Value Units
SCF Done: -917.390045858 Eh
Zero-point correction 0.313649 Eh
Thermal correction to Energy 0.333492 Eh
Thermal correction to Enthalpy 0.334436 Eh
Thermal correction to Gibbs Free Energy 0.260735 Eh
Sum of electronic and zero-point Energies -917.076396 Eh
Sum of electronic and thermal Energies -917.056554 Eh
Sum of electronic and thermal Enthalpies -917.055609 Eh
Sum of electronic and thermal Free Energies -917.129311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0157 -2.2843 -5.5530 6.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5401 -110.4522 -127.2003 10.9236 13.5404 3.0722

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