GENERAL INFO

Title: 000018469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1166.95824850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 1.7831 -0.4071 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8597 -142.1415 -148.8287 9.8943 12.2157 -2.0151

JOB |

Energies

Energy Value Units
SCF Done: -1166.95825460 Eh
Zero-point correction 0.371322 Eh
Thermal correction to Energy 0.396049 Eh
Thermal correction to Enthalpy 0.396993 Eh
Thermal correction to Gibbs Free Energy 0.313651 Eh
Sum of electronic and zero-point Energies -1166.586933 Eh
Sum of electronic and thermal Energies -1166.562206 Eh
Sum of electronic and thermal Enthalpies -1166.561262 Eh
Sum of electronic and thermal Free Energies -1166.644604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4707 1.7629 -0.5299 1.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2069 -142.2857 -149.3652 10.5895 11.4488 -2.6966

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