GENERAL INFO

Title: 000026148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -900.523581634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 3.5417 -0.3772 3.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8974 -108.0854 -115.9010 -10.7489 0.4683 0.8103

JOB |

Energies

Energy Value Units
SCF Done: -900.523581394 Eh
Zero-point correction 0.331271 Eh
Thermal correction to Energy 0.351589 Eh
Thermal correction to Enthalpy 0.352534 Eh
Thermal correction to Gibbs Free Energy 0.279704 Eh
Sum of electronic and zero-point Energies -900.192311 Eh
Sum of electronic and thermal Energies -900.171992 Eh
Sum of electronic and thermal Enthalpies -900.171048 Eh
Sum of electronic and thermal Free Energies -900.243877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9164 3.5694 -0.2162 3.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6563 -108.1936 -115.8103 -9.9278 -0.0450 1.1611

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