GENERAL INFO

Title: 000136951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 3
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: -915.198802100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 6.8648 -0.0001 6.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8887 -106.0467 -124.5710 0.0080 0.0187 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -915.198802100 Eh
Zero-point correction 0.283879 Eh
Thermal correction to Energy 0.302780 Eh
Thermal correction to Enthalpy 0.303725 Eh
Thermal correction to Gibbs Free Energy 0.235144 Eh
Sum of electronic and zero-point Energies -914.914924 Eh
Sum of electronic and thermal Energies -914.896022 Eh
Sum of electronic and thermal Enthalpies -914.895078 Eh
Sum of electronic and thermal Free Energies -914.963658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 6.8648 -0.0001 6.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8887 -106.4393 -124.5710 0.0013 0.0187 -0.0013

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