GENERAL INFO

Title: 000198582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 3
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: -918.812712007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9066 2.8807 -2.8590 4.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5462 -117.3730 -122.2526 6.6989 -1.4648 0.8832

JOB |

Energies

Energy Value Units
SCF Done: -918.812732035 Eh
Zero-point correction 0.349505 Eh
Thermal correction to Energy 0.370932 Eh
Thermal correction to Enthalpy 0.371876 Eh
Thermal correction to Gibbs Free Energy 0.296892 Eh
Sum of electronic and zero-point Energies -918.463227 Eh
Sum of electronic and thermal Energies -918.441800 Eh
Sum of electronic and thermal Enthalpies -918.440856 Eh
Sum of electronic and thermal Free Energies -918.515840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 4.1306 -0.0180 4.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2050 -120.1542 -120.0985 3.7042 0.6521 0.2234

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