GENERAL INFO

Title: 000088970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -938.657690386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9751 -2.4927 1.8381 3.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8323 -113.7312 -116.1384 -15.3333 -5.3915 2.2638

JOB |

Energies

Energy Value Units
SCF Done: -938.657705518 Eh
Zero-point correction 0.335681 Eh
Thermal correction to Energy 0.356369 Eh
Thermal correction to Enthalpy 0.357313 Eh
Thermal correction to Gibbs Free Energy 0.281549 Eh
Sum of electronic and zero-point Energies -938.322024 Eh
Sum of electronic and thermal Energies -938.301337 Eh
Sum of electronic and thermal Enthalpies -938.300392 Eh
Sum of electronic and thermal Free Energies -938.376157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2779 2.1111 1.9618 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8378 -118.8908 -116.5987 -15.5658 5.3940 -1.1776

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