GENERAL INFO

Title: 000050410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 2
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: -918.535526018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9347 0.3300 -2.6656 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7256 -111.8472 -125.5316 -0.6283 9.0736 1.4675

JOB |

Energies

Energy Value Units
SCF Done: -918.535496178 Eh
Zero-point correction 0.335428 Eh
Thermal correction to Energy 0.356007 Eh
Thermal correction to Enthalpy 0.356951 Eh
Thermal correction to Gibbs Free Energy 0.282547 Eh
Sum of electronic and zero-point Energies -918.200068 Eh
Sum of electronic and thermal Energies -918.179489 Eh
Sum of electronic and thermal Enthalpies -918.178545 Eh
Sum of electronic and thermal Free Energies -918.252949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5081 -0.6532 -2.7208 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0226 -110.9790 -123.2095 1.8257 9.9163 0.4357

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