GENERAL INFO

Title: 000034623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 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: -976.422234278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4886 0.6005 0.9930 2.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5152 -128.4440 -127.0533 1.4188 1.0888 2.6616

JOB |

Energies

Energy Value Units
SCF Done: -976.422211749 Eh
Zero-point correction 0.327370 Eh
Thermal correction to Energy 0.348017 Eh
Thermal correction to Enthalpy 0.348961 Eh
Thermal correction to Gibbs Free Energy 0.276882 Eh
Sum of electronic and zero-point Energies -976.094842 Eh
Sum of electronic and thermal Energies -976.074195 Eh
Sum of electronic and thermal Enthalpies -976.073251 Eh
Sum of electronic and thermal Free Energies -976.145330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5058 0.7746 0.8143 2.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1459 -127.4542 -127.9166 1.9876 0.1672 2.7641

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