GENERAL INFO

Title: 000260478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O5
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: -1028.57156515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1532 -5.4240 1.3782 6.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1106 -123.6192 -113.3495 9.8751 -2.7129 8.0776

JOB |

Energies

Energy Value Units
SCF Done: -1028.57160195 Eh
Zero-point correction 0.308775 Eh
Thermal correction to Energy 0.329178 Eh
Thermal correction to Enthalpy 0.330123 Eh
Thermal correction to Gibbs Free Energy 0.258793 Eh
Sum of electronic and zero-point Energies -1028.262827 Eh
Sum of electronic and thermal Energies -1028.242424 Eh
Sum of electronic and thermal Enthalpies -1028.241479 Eh
Sum of electronic and thermal Free Energies -1028.312809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7964 5.7101 0.9178 6.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5237 -127.7497 -111.6934 10.5774 1.6590 -6.9818

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