GENERAL INFO

Title: 000200266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 1
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: -897.452643323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0634 0.5418 0.3570 0.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6573 -114.3288 -127.8439 -0.3322 2.6311 -4.7099

JOB |

Energies

Energy Value Units
SCF Done: -897.452604600 Eh
Zero-point correction 0.325513 Eh
Thermal correction to Energy 0.344612 Eh
Thermal correction to Enthalpy 0.345556 Eh
Thermal correction to Gibbs Free Energy 0.276030 Eh
Sum of electronic and zero-point Energies -897.127092 Eh
Sum of electronic and thermal Energies -897.107993 Eh
Sum of electronic and thermal Enthalpies -897.107048 Eh
Sum of electronic and thermal Free Energies -897.176574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1140 0.4216 -0.4839 0.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1430 -112.3403 -129.1956 2.2970 2.4075 0.9776

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