GENERAL INFO

Title: 000050653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 4
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: -915.465233434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9260 3.1052 -1.4391 3.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5093 -118.2081 -120.3905 3.4894 -3.2339 -0.8331

JOB |

Energies

Energy Value Units
SCF Done: -915.465252180 Eh
Zero-point correction 0.295351 Eh
Thermal correction to Energy 0.315693 Eh
Thermal correction to Enthalpy 0.316637 Eh
Thermal correction to Gibbs Free Energy 0.245212 Eh
Sum of electronic and zero-point Energies -915.169901 Eh
Sum of electronic and thermal Energies -915.149559 Eh
Sum of electronic and thermal Enthalpies -915.148615 Eh
Sum of electronic and thermal Free Energies -915.220040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7649 3.4133 0.8115 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4981 -118.5418 -120.5841 -3.8425 -2.5062 0.3125

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