GENERAL INFO

Title: 000037070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: -939.780293267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8448 2.3601 -0.9291 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2062 -116.5704 -122.6785 7.8262 -0.2791 4.7157

JOB |

Energies

Energy Value Units
SCF Done: -939.780274880 Eh
Zero-point correction 0.357732 Eh
Thermal correction to Energy 0.380247 Eh
Thermal correction to Enthalpy 0.381191 Eh
Thermal correction to Gibbs Free Energy 0.301692 Eh
Sum of electronic and zero-point Energies -939.422543 Eh
Sum of electronic and thermal Energies -939.400028 Eh
Sum of electronic and thermal Enthalpies -939.399084 Eh
Sum of electronic and thermal Free Energies -939.478583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8686 -2.3097 1.0290 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4456 -116.3224 -123.0791 -7.0434 0.2050 4.4614

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