GENERAL INFO

Title: 000229256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O4
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: -1070.10278221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.0032 0.5851 0.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3835 -126.4943 -134.9824 10.3750 0.0028 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1070.10279772 Eh
Zero-point correction 0.366243 Eh
Thermal correction to Energy 0.390096 Eh
Thermal correction to Enthalpy 0.391040 Eh
Thermal correction to Gibbs Free Energy 0.312025 Eh
Sum of electronic and zero-point Energies -1069.736555 Eh
Sum of electronic and thermal Energies -1069.712702 Eh
Sum of electronic and thermal Enthalpies -1069.711757 Eh
Sum of electronic and thermal Free Energies -1069.790773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.0034 0.5853 0.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7041 -127.1747 -135.3272 9.9130 -0.0010 -0.0052

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